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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
csChFnd80/04212015112D

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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
csChFnd80/04212015112D

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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
csChFnd80/04212015112D

 33 37  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> (9)
10

>  <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
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (10)
11

>  <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
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (11)
12

>  <Formula> (11)
C22H26ClN7O2S

>  <MolWeight> (11)
488.00554

>  <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
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (12)
13

>  <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

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (13)
14

>  <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
csChFnd80/04212015112D

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>  <Mol_ID> (14)
15

>  <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

$$$$
Imatinib Mesylate.cdx
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>  <Mol_ID> (15)
16

>  <Formula> (15)
C30H35N7O4S

>  <MolWeight> (15)
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>  <Cat> (15)
S1026

>  <Name> (15)
Imatinib Mesylate (STI571)

>  <Synonyms> (15)
CGP-57148B, ST-1571 Mesylate

>  <Target> (15)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (15)
Mesylate

>  <CAS> (15)
220127-57-1

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (16)
17

>  <Formula> (16)
C43H42ClFN4O10S3

>  <MolWeight> (16)
925.4607832

>  <Cat> (16)
S1028

>  <Name> (16)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (16)
GW-57201

>  <Target> (16)
EGFR, HER2

>  <Form> (16)
Ditosylat

>  <CAS> (16)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (17)
18

>  <Formula> (17)
C13H13N3O3

>  <MolWeight> (17)
259.26062

>  <Cat> (17)
S1029

>  <Name> (17)
Lenalidomide (CC-5013)

>  <Synonyms> (17)
CC-5013

>  <Target> (17)
TNF-alpha

>  <Form> (17)
Free Base

>  <CAS> (17)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (18)
19

>  <Formula> (18)
C21H23N3O2

>  <MolWeight> (18)
349.42622

>  <Cat> (18)
S1030

>  <Name> (18)
Panobinostat (LBH589)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
HDAC 

>  <Form> (18)
Free Base

>  <CAS> (18)
404950-80-7

>  <URL> (18)
http://www.selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

>  <Cat> (19)
S1032

>  <Name> (19)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (19)
AMG-706

>  <Target> (19)
VEGFR, PDGFR, c-Kit

>  <Form> (19)
Diphosphate

>  <CAS> (19)
857876-30-3

>  <URL> (19)
http://www.selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

>  <Cat> (20)
S1033

>  <Name> (20)
Nilotinib (AMN-107)

>  <Synonyms> (20)
Tasigna 

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

>  <CAS> (20)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
22

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Cat> (21)
S1035

>  <Name> (21)
Pazopanib HCl

>  <Synonyms> (21)
GW786034

>  <Target> (21)
VEGFR, PDGFR, c-Kit

>  <Form> (21)
Hydrochloride

>  <CAS> (21)
635702-64-6

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

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
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N/A

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MEK 

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Free Base

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391210-10-9

>  <URL> (22)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
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M  END
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25

>  <Formula> (23)
C18H20N2O3

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312.363

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AR-42 (HDAC-42)

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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
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (24)
26

>  <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
csChFnd80/04212015112D

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>  <Mol_ID> (25)
27

>  <Formula> (25)
C51H79NO13

>  <MolWeight> (25)
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>  <Cat> (25)
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>  <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)
28

>  <Formula> (26)
C28H24ClF3N4O6S

>  <MolWeight> (26)
637.0265696

>  <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
csChFnd80/04212015112D

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>  <Mol_ID> (27)
29

>  <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

$$$$

csChFnd80/04212015112D

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 10  5  1  0  0  0  0
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>  <Mol_ID> (28)
30

>  <Formula> (28)
C26H33FN4O7

>  <MolWeight> (28)
532.5612232

>  <Cat> (28)
S1042

>  <Name> (28)
Sunitinib Malate

>  <Synonyms> (28)
N/A

>  <Target> (28)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (28)
Malate

>  <CAS> (28)
341031-54-7

>  <URL> (28)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (29)
31

>  <Formula> (29)
C14H20N2O3

>  <MolWeight> (29)
264.3202

>  <Cat> (29)
S1047

>  <Name> (29)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (29)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (29)
HDAC

>  <Form> (29)
Free Base

>  <CAS> (29)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (30)
32

>  <Formula> (30)
C23H28N8OS

>  <MolWeight> (30)
464.58642

>  <Cat> (30)
S1048

>  <Name> (30)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
Aurora Kinase

>  <Form> (30)
Free Base

>  <CAS> (30)
639089-54-6

>  <URL> (30)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (31)
33

>  <Formula> (31)
C14H23Cl2N3O

>  <MolWeight> (31)
320.25792

>  <Cat> (31)
S1049

>  <Name> (31)
Y-27632 2HCl

>  <Synonyms> (31)
N/A

>  <Target> (31)
ROCK

>  <Form> (31)
Dihydrochloride

>  <CAS> (31)
129830-38-2

>  <URL> (31)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (32)
35

>  <Formula> (32)
C21H20N4O3

>  <MolWeight> (32)
376.4085

>  <Cat> (32)
S1053

>  <Name> (32)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (32)
SNDX-275

>  <Target> (32)
HDAC 

>  <Form> (32)
Free Base

>  <CAS> (32)
209783-80-2

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

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (33)
36

>  <Formula> (33)
C32H29N5O2

>  <MolWeight> (33)
515.60496

>  <Cat> (33)
S1055

>  <Name> (33)
Enzastaurin (LY317615)

>  <Synonyms> (33)
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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>  <Mol_ID> (34)
37

>  <Formula> (34)
C21H23N3O4S

>  <MolWeight> (34)
413.49002

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

>  <Synonyms> (34)
N/A 

>  <Target> (34)
Bcl-2 

>  <Form> (34)
Mesylate

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

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

$$$$
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>  <Mol_ID> (35)
38

>  <Formula> (35)
C24H23FN4O3

>  <MolWeight> (35)
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>  <Cat> (35)
S1060

>  <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)
39

>  <Formula> (36)
C30H30Cl2N4O4

>  <MolWeight> (36)
581.4896

>  <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)
40

>  <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

$$$$
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301836-41-9

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http://www.selleckchem.com/products/SB-431542.html

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GSK-3 

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Free Base

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280744-09-4

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http://www.selleckchem.com/products/SB-216763.html

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N/A

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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)
47

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C20H14FN3O

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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)
48

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C25H23Cl2N5O

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MK-2206 dihydrochloride

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N/A

>  <Target> (45)
Akt

>  <Form> (45)
Dihydrochloride

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

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

$$$$
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>  <Mol_ID> (46)
49

>  <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
csChFnd80/04212015112D

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>  <Mol_ID> (47)
50

>  <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
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (48)
51

>  <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
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
52

>  <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
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (50)
53

>  <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
csChFnd80/04212015112D

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IGF-1R

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475488-23-4

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http://www.selleckchem.com/products/NVP-ADW742.html

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HDAC 

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783355-60-2

>  <URL> (52)
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ATM 

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587871-26-9

>  <URL> (53)
http://www.selleckchem.com/products/KU-55933.html

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c-Met 

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956905-27-4

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C22H25N3O3

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LAQ824 (Dacinostat)

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HDAC 

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Free Base

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

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

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AG-014447 

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PARP 

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

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

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MLN8054

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N/A

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Aurora Kinase

>  <Form> (58)
Free Base

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

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

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62

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C20H17Cl3N4

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S1101

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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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C29H31N5O4

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ZM-447439

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N/A

>  <Target> (60)
Aurora Kinase

>  <Form> (60)
Free Base

>  <CAS> (60)
331771-20-1

>  <URL> (60)
http://www.selleckchem.com/products/ZM-447439.html

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64

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C17H16F3N3O5S

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S1097

>  <Name> (61)
BTZ043 racemate

>  <Synonyms> (61)
BTZ038, BTZ044

>  <Target> (61)
Others

>  <Form> (61)
Free Base

>  <CAS> (61)
957217-65-1

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

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C19H18N4O2

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GDC-0879

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N/A

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Raf

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Free Base

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

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

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742112-33-0

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827318-97-8

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Phospholipase

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Free Base

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172732-68-2

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c-Met, VEGFR

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849217-64-7

>  <URL> (68)
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c-Met 

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943540-75-8

>  <URL> (69)
http://www.selleckchem.com/products/JNJ-38877605.html

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159351-69-6

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877877-35-5

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HDAC 

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>  <URL> (72)
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>  <Mol_ID> (73)
77

>  <Formula> (73)
C25H24ClN7OS

>  <MolWeight> (73)
506.02236

>  <Cat> (73)
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>  <Name> (73)
SRT1720 HCl

>  <Synonyms> (73)
N/A

>  <Target> (73)
Sirtuin

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
1001645-58-4

>  <URL> (73)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (74)
78

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C7H8N2O

>  <MolWeight> (74)
136.15122

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S1132

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INO-1001 (3-Aminobenzamide)

>  <Synonyms> (74)
N/A

>  <Target> (74)
PARP 

>  <Form> (74)
Free Base

>  <CAS> (74)
3544-24-9

>  <URL> (74)
http://www.selleckchem.com/products/INO-1001.html

$$$$
mln8237.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (75)
79

>  <Formula> (75)
C27H20ClFN4O4

>  <MolWeight> (75)
518.9235032

>  <Cat> (75)
S1133

>  <Name> (75)
MLN8237 (Alisertib)

>  <Synonyms> (75)
Alisertib

>  <Target> (75)
Aurora Kinase

>  <Form> (75)
Free Base

>  <CAS> (75)
1028486-01-2

>  <URL> (75)
http://www.selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (76)
80

>  <Formula> (76)
C28H24FN3O5

>  <MolWeight> (76)
501.5056632

>  <Cat> (76)
S1119

>  <Name> (76)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (76)
N/A

>  <Target> (76)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (76)
Free Base

>  <CAS> (76)
849217-68-1

>  <URL> (76)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
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81

>  <Formula> (77)
C19H23N7O2

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381.43162

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S1134

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AT9283

>  <Synonyms> (77)
N/A

>  <Target> (77)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (77)
Free Base

>  <CAS> (77)
896466-04-9

>  <URL> (77)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (78)
83

>  <Formula> (78)
C19H18F3N3O6

>  <MolWeight> (78)
441.3579296

>  <Cat> (78)
S1140

>  <Name> (78)
Andarine (GTX-007)

>  <Synonyms> (78)
GTX-007

>  <Target> (78)
Androgen Receptor 

>  <Form> (78)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (79)
84

>  <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

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (80)
85

>  <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
csChFnd80/04212015112D

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HSP

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Hydrochloride

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

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

$$$$
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C24H28N2O3

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>  <Name> (82)
Ivacaftor (VX-770)

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N/A

>  <Target> (82)
CFTR

>  <Form> (82)
Free Base

>  <CAS> (82)
873054-44-5

>  <URL> (82)
http://www.selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
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>  <Mol_ID> (83)
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>  <Formula> (83)
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BMS-387032

>  <Target> (83)
CDK 

>  <Form> (83)
Free Base

>  <CAS> (83)
345627-80-7

>  <URL> (83)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
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>  <Mol_ID> (84)
90

>  <Formula> (84)
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>  <Name> (84)
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>  <Synonyms> (84)
AZD1152 

>  <Target> (84)
Aurora Kinase

>  <Form> (84)
Free Base

>  <CAS> (84)
722544-51-6

>  <URL> (84)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
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>  <Formula> (86)
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918505-84-7

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

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186692-46-6 

>  <URL> (87)
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>  <URL> (88)
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abt-751.cdx
csChFnd80/04212015112D

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>  <Target> (89)
Microtubule Associated

>  <Form> (89)
Free Base

>  <CAS> (89)
141430-65-1

>  <URL> (89)
http://www.selleckchem.com/products/ABT-751.html

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>  <Mol_ID> (90)
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>  <Formula> (90)
C27H27N5O3

>  <MolWeight> (90)
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>  <Cat> (90)
S1167

>  <Name> (90)
CP-724714

>  <Synonyms> (90)
N/A

>  <Target> (90)
EGFR, HER2

>  <Form> (90)
Free Base

>  <CAS> (90)
537705-08-1

>  <URL> (90)
http://www.selleckchem.com/products/CP-724714.html

$$$$
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>  <Mol_ID> (91)
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>  <Formula> (91)
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>  <MolWeight> (91)
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>  <Cat> (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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>  <Synonyms> (92)
N/A

>  <Target> (92)
EGFR

>  <Form> (92)
Free Base

>  <CAS> (92)
1214265-56-1

>  <URL> (92)
http://www.selleckchem.com/products/WZ3146.html

$$$$
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csChFnd80/04212015112D

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VDA

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714272-27-2

>  <URL> (97)
http://www.selleckchem.com/products/NPI-2358.html

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PD98059

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N/A

>  <Target> (98)
MEK

>  <Form> (98)
Free Base

>  <CAS> (98)
167869-21-8

>  <URL> (98)
http://www.selleckchem.com/products/PD-98059.html

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Regorafenib (BAY 73-4506)

>  <Synonyms> (99)
BAY 73-4506

>  <Target> (99)
c-Kit, Raf, VEGFR

>  <Form> (99)
Free Base

>  <CAS> (99)
755037-03-7

>  <URL> (99)
http://www.selleckchem.com/products/BAY-73-4506.html

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EGFR

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1214265-57-2

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http://www.selleckchem.com/products/WZ8040.html

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    3.8464    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   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
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
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  1  6  2  0  0  0  0
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 14 15  1  0  0  0  0
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  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (102)
110

>  <Formula> (102)
C21H25N7

>  <MolWeight> (102)
375.4701

>  <Cat> (102)
S1181

>  <Name> (102)
ENMD-2076

>  <Synonyms> (102)
N/A 

>  <Target> (102)
Flt, Aurora Kinase, VEGFR

>  <Form> (102)
Tartaric Acid 

>  <CAS> (102)
934353-76-1

>  <URL> (102)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (103)
111

>  <Formula> (103)
C35H46FN5O9S

>  <MolWeight> (103)
731.8312432

>  <Cat> (103)
S1183

>  <Name> (103)
Danoprevir (ITMN-191)

>  <Synonyms> (103)
RG7227, ITMN-191, RO5190591

>  <Target> (103)
Proteasome, HCV Protease

>  <Form> (103)
Free Base

>  <CAS> (103)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/04212015112D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
112

>  <Formula> (104)
C37H48N6O5S2

>  <MolWeight> (104)
720.94422

>  <Cat> (104)
S1185

>  <Name> (104)
Ritonavir

>  <Synonyms> (104)
Norvir, Norvir Softgel

>  <Target> (104)
HIV Protease

>  <Form> (104)
Free Base

>  <CAS> (104)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
114

>  <Formula> (105)
C21H17NO3

>  <MolWeight> (105)
331.36458

>  <Cat> (105)
S1186

>  <Name> (105)
BIBR1532

>  <Synonyms> (105)
N/A

>  <Target> (105)
Telomerase

>  <Form> (105)
Free Base

>  <CAS> (105)
321674-73-1

>  <URL> (105)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Aprepitant.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (106)
116

>  <Formula> (106)
C23H21F7N4O3

>  <MolWeight> (106)
534.4266624

>  <Cat> (106)
S1189

>  <Name> (106)
Aprepitant (MK-0869)

>  <Synonyms> (106)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (106)
Substance P

>  <Form> (106)
Free Base

>  <CAS> (106)
170729-80-3

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

$$$$
Fulvestrant.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (107)
118

>  <Formula> (107)
C32H47F5O3S

>  <MolWeight> (107)
606.770796

>  <Cat> (107)
S1191

>  <Name> (107)
Fulvestrant (Faslodex)

>  <Synonyms> (107)
N/A 

>  <Target> (107)
Estrogen/progestogen Receptor

>  <Form> (107)
Free Base

>  <CAS> (107)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (108)
119

>  <Formula> (108)
C21H22N4O6S

>  <MolWeight> (108)
458.48758

>  <Cat> (108)
S1192

>  <Name> (108)
Raltitrexed (Tomudex)

>  <Synonyms> (108)
N/A 

>  <Target> (108)
DNA/RNA Synthesis

>  <Form> (108)
Free Base

>  <CAS> (108)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (109)
120

>  <Formula> (109)
C24H26N4O4

>  <MolWeight> (109)
434.48764

>  <Cat> (109)
S1194

>  <Name> (109)
CUDC-101

>  <Synonyms> (109)
N/A

>  <Target> (109)
HDAC, EGFR, HER2

>  <Form> (109)
Free Base

>  <CAS> (109)
1012054-59-9

>  <URL> (109)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
121

>  <Formula> (110)
C20H24O2

>  <MolWeight> (110)
296.40336

>  <Cat> (110)
S1196

>  <Name> (110)
Exemestane

>  <Synonyms> (110)
Aromasin

>  <Target> (110)
Aromatase

>  <Form> (110)
Free Base

>  <CAS> (110)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (111)
122

>  <Formula> (111)
C10H12ClN5O3

>  <MolWeight> (111)
285.68698

>  <Cat> (111)
S1199

>  <Name> (111)
Cladribine

>  <Synonyms> (111)
Leustatin

>  <Target> (111)
DNA/RNA Synthesis

>  <Form> (111)
Free Base

>  <CAS> (111)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04212015112D

 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
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M  END
>  <Mol_ID> (112)
123

>  <Formula> (112)
C8H12N4O4

>  <MolWeight> (112)
228.20528

>  <Cat> (112)
S1200

>  <Name> (112)
Decitabine

>  <Synonyms> (112)
Dacogen

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

>  <CAS> (112)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/04212015112D

 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
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M  END
>  <Mol_ID> (113)
124

>  <Formula> (113)
C27H30F6N2O2

>  <MolWeight> (113)
528.5297192

>  <Cat> (113)
S1202

>  <Name> (113)
Dutasteride

>  <Synonyms> (113)
Avodart

>  <Target> (113)
5-alpha Reductase

>  <Form> (113)
Free Base

>  <CAS> (113)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (114)
125

>  <Formula> (114)
C22H19ClN4O5

>  <MolWeight> (114)
454.86306

>  <Cat> (114)
S1207

>  <Name> (114)
Tivozanib (AV-951)

>  <Synonyms> (114)
N/A 

>  <Target> (114)
VEGFR, c-Kit, PDGFR

>  <Form> (114)
Free Base

>  <CAS> (114)
475108-18-0

>  <URL> (114)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04212015112D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
126

>  <Formula> (115)
C27H30ClNO11

>  <MolWeight> (115)
579.9802

>  <Cat> (115)
S1208

>  <Name> (115)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (115)
N/A 

>  <Target> (115)
Topoisomerase

>  <Form> (115)
Hydrochloride

>  <CAS> (115)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
127

>  <Formula> (116)
C4H3FN2O2

>  <MolWeight> (116)
130.0772232

>  <Cat> (116)
S1209

>  <Name> (116)
Adrucil (Fluorouracil)

>  <Synonyms> (116)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <CAS> (116)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04212015112D

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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (117)
128

>  <Formula> (117)
C20H22N8O5

>  <MolWeight> (117)
454.43928

>  <Cat> (117)
S1210

>  <Name> (117)
Abitrexate (Methotrexate)

>  <Synonyms> (117)
Methotrexate, Rheumatrex, Trexall

>  <Target> (117)
DHFR

>  <Form> (117)
Free Base

>  <CAS> (117)
21672

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04212015112D

 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
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    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
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    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 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> (118)
130

>  <Formula> (118)
C11H15N5O5

>  <MolWeight> (118)
297.2673

>  <Cat> (118)
S1213

>  <Name> (118)
Nelarabine (Arranon)

>  <Synonyms> (118)
Arranon

>  <Target> (118)
DNA/RNA Synthesis 

>  <Form> (118)
Free Base

>  <CAS> (118)
121032-29-9

>  <URL> (118)
http://www.selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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> (119)
131

>  <Formula> (119)
C10H11ClFN5O3

>  <MolWeight> (119)
303.6774432

>  <Cat> (119)
S1218

>  <Name> (119)
Clofarabine

>  <Synonyms> (119)
Clolar, Evoltra

>  <Target> (119)
DNA/RNA Synthesis

>  <Form> (119)
Free Base

>  <CAS> (119)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 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
 24 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
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (120)
132

>  <Formula> (120)
C22H16F3N3O2S

>  <MolWeight> (120)
443.4415496

>  <Cat> (120)
S1220

>  <Name> (120)
OSI-930

>  <Synonyms> (120)
N/A

>  <Target> (120)
c-Kit, VEGFR

>  <Form> (120)
Free Base

>  <CAS> (120)
728033-96-3

>  <URL> (120)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04212015112D

 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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    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   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
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   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
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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 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> (121)
133

>  <Formula> (121)
C11H17ClN4O4

>  <MolWeight> (121)
304.73008

>  <Cat> (121)
S1222

>  <Name> (121)
Dexrazoxane Hydrochloride

>  <Synonyms> (121)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (121)
Others

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04212015112D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5439    8.9932    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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
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M  END
>  <Mol_ID> (122)
134

>  <Formula> (122)
C27H30ClNO11

>  <MolWeight> (122)
579.9802

>  <Cat> (122)
S1223

>  <Name> (122)
Epirubicin Hydrochloride

>  <Synonyms> (122)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (122)
Topoisomerase 

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (123)
135

>  <Formula> (123)
C29H32O13

>  <MolWeight> (123)
588.55658

>  <Cat> (123)
S1225

>  <Name> (123)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (123)
Vepesid 

>  <Target> (123)
Topoisomerase

>  <Form> (123)
Free Base

>  <CAS> (123)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/04212015112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (124)
136

>  <Formula> (124)
C25H31N5O4

>  <MolWeight> (124)
465.54474

>  <Cat> (124)
S1226

>  <Name> (124)
Ku-0063794

>  <Synonyms> (124)
N/A

>  <Target> (124)
mTOR 

>  <Form> (124)
Free Base

>  <CAS> (124)
938440-64-3

>  <URL> (124)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (125)
137

>  <Formula> (125)
C28H28ClNO4S

>  <MolWeight> (125)
510.04422

>  <Cat> (125)
S1227

>  <Name> (125)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (125)
Raloxifene Hydrochloride, keoxifene

>  <Target> (125)
Estrogen/progestogen Receptor

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04212015112D

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    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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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
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 12  7  1  6  0  0  0
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 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (126)
138

>  <Formula> (126)
C10H13FN5O7P

>  <MolWeight> (126)
365.2116842

>  <Cat> (126)
S1229

>  <Name> (126)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (126)
N/A 

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Phosphate

>  <CAS> (126)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (127)
139

>  <Formula> (127)
C23H24ClN3O5

>  <MolWeight> (127)
457.90676

>  <Cat> (127)
S1231

>  <Name> (127)
Topotecan HCl

>  <Synonyms> (127)
Hycamtin, NSC 609699

>  <Target> (127)
Topoisomerase 

>  <Form> (127)
Hydrochloride

>  <CAS> (127)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04212015112D

 25 28  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
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    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    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
  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
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (128)
140

>  <Formula> (128)
C19H26O3

>  <MolWeight> (128)
302.40794

>  <Cat> (128)
S1233

>  <Name> (128)
2-Methoxyestradiol

>  <Synonyms> (128)
2-ME2

>  <Target> (128)
HIF

>  <Form> (128)
Free Base

>  <CAS> (128)
362-07-2

>  <URL> (128)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Agomelatine.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (129)
143

>  <Formula> (129)
C15H17NO2

>  <MolWeight> (129)
243.30098

>  <Cat> (129)
S1243

>  <Name> (129)
Agomelatine

>  <Synonyms> (129)
Valdoxan, Melitor, Thymanax

>  <Target> (129)
5-HT Receptor

>  <Form> (129)
Free Base

>  <CAS> (129)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/04212015112D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (130)
144

>  <Formula> (130)
C23H21N5O3S

>  <MolWeight> (130)
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S1244

>  <Name> (130)
Amuvatinib (MP-470)

>  <Synonyms> (130)
N/A 

>  <Target> (130)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (130)
Free Base

>  <CAS> (130)
850879-09-3

>  <URL> (130)
http://www.selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (131)
145

>  <Formula> (131)
C12H9F3N2O2

>  <MolWeight> (131)
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>  <Cat> (131)
S1247

>  <Name> (131)
Leflunomide

>  <Synonyms> (131)
Arava

>  <Target> (131)
Dehydrogenase

>  <Form> (131)
Free Base

>  <CAS> (131)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (132)
146

>  <Formula> (132)
C15H12F2N6O3S

>  <MolWeight> (132)
394.3559864

>  <Cat> (132)
S1249

>  <Name> (132)
JNJ-7706621

>  <Synonyms> (132)
N/A 

>  <Target> (132)
CDK, Aurora Kinase

>  <Form> (132)
Free Base

>  <CAS> (132)
443797-96-4

>  <URL> (132)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
nepafenac.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (133)
149

>  <Formula> (133)
C15H14N2O2

>  <MolWeight> (133)
254.28386

>  <Cat> (133)
S1255

>  <Name> (133)
Nepafenac

>  <Synonyms> (133)
Nevanac

>  <Target> (133)
COX

>  <Form> (133)
Free Base

>  <CAS> (133)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (134)
150

>  <Formula> (134)
C37H42F2N8O4

>  <MolWeight> (134)
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>  <Cat> (134)
S1257

>  <Name> (134)
Posaconazole

>  <Synonyms> (134)
SCH56592

>  <Target> (134)
P450 (e.g. CYP17)

>  <Form> (134)
Free Base

>  <CAS> (134)
171228-49-2

>  <URL> (134)
http://www.selleckchem.com/products/Posaconazole.html

$$$$
prasugrel.cdx
csChFnd80/04212015112D

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151

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C20H20FNO3S

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Prasugrel (Effient)

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Effient, Efient, Prasita

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P2 Receptor

>  <Form> (135)
Free Base

>  <CAS> (135)
150322-43-3

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

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s4261.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (136)
153

>  <Formula> (136)
C18H18ClMnN2O4

>  <MolWeight> (136)
416.737569

>  <Cat> (136)
S4261

>  <Name> (136)
EUK 134

>  <Synonyms> (136)
N/A

>  <Target> (136)
Beta Amyloid

>  <Form> (136)
Complex

>  <CAS> (136)
81065-76-1

>  <URL> (136)
http://www.selleckchem.com/products/euk-134.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (137)
154

>  <Formula> (137)
C22H23ClF3N

>  <MolWeight> (137)
393.8729296

>  <Cat> (137)
S1260

>  <Name> (137)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (137)
Mimpara, Sensipar

>  <Target> (137)
CaSR

>  <Form> (137)
Hydrochloride

>  <CAS> (137)
364782-34-3

>  <URL> (137)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (138)
155

>  <Formula> (138)
C17H14F3N3O2S

>  <MolWeight> (138)
381.3721696

>  <Cat> (138)
S1261

>  <Name> (138)
Celecoxib

>  <Synonyms> (138)
Celebrex, Celebra 

>  <Target> (138)
COX

>  <Form> (138)
Free Base

>  <CAS> (138)
169590-42-5

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

$$$$
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N/A 

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Gamma-secretase

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Free Base

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1146699-66-2

>  <URL> (139)
http://www.selleckchem.com/products/BMS-708163.html

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PD173074

>  <Synonyms> (140)
N/A

>  <Target> (140)
FGFR, VEGFR

>  <Form> (140)
Free Base

>  <CAS> (140)
219580-11-7

>  <URL> (140)
http://www.selleckchem.com/products/PD-173074.html

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C24H29N7O5

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495.53096

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S1266

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WYE-354

>  <Synonyms> (141)
N/A

>  <Target> (141)
mTOR 

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Free Base

>  <CAS> (141)
1062169-56-5

>  <URL> (141)
http://www.selleckchem.com/products/WYE-354.html

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>  <Mol_ID> (142)
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>  <Formula> (142)
C23H18ClF2N3O3S

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Vemurafenib (PLX4032, RG7204)

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RO5185426

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Raf 

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Free Base

>  <CAS> (142)
918504-65-1

>  <URL> (142)
http://www.selleckchem.com/products/PLX-4032.html

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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (143)
162

>  <Formula> (143)
C17H27N3O4S

>  <MolWeight> (143)
369.47898

>  <Cat> (143)
S1280

>  <Name> (143)
Amisulpride

>  <Synonyms> (143)
Solian

>  <Target> (143)
Dopamine Receptor

>  <Form> (143)
Free Base

>  <CAS> (143)
71675-85-9

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

$$$$
Asenapine maleate.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (144)
164

>  <Formula> (144)
C21H20ClNO5

>  <MolWeight> (144)
401.8402

>  <Cat> (144)
S1283

>  <Name> (144)
Asenapine maleate

>  <Synonyms> (144)
Saphris

>  <Target> (144)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (144)
Maleate

>  <CAS> (144)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (145)
165

>  <Formula> (145)
C24H29ClN2O5

>  <MolWeight> (145)
460.95046

>  <Cat> (145)
S1284

>  <Name> (145)
Benazepril hydrochloride

>  <Synonyms> (145)
Lotensin

>  <Target> (145)
RAAS

>  <Form> (145)
Hydrochloride

>  <CAS> (145)
86541-74-4

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

$$$$
Celastrol.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (146)
169

>  <Formula> (146)
C29H38O4

>  <MolWeight> (146)
450.60962

>  <Cat> (146)
S1290

>  <Name> (146)
Celastrol

>  <Synonyms> (146)
N/A

>  <Target> (146)
Proteasome

>  <Form> (146)
Free Base

>  <CAS> (146)
34157-83-0

>  <URL> (146)
http://www.selleckchem.com/products/Celastrol.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/04212015112D

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   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 14  8  1  0  0  0  0
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  9 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
M  END
>  <Mol_ID> (147)
170

>  <Formula> (147)
C21H27Cl3N2O3

>  <MolWeight> (147)
461.80968

>  <Cat> (147)
S1291

>  <Name> (147)
Cetirizine Dihydrochloride

>  <Synonyms> (147)
Zyrtec, Reactine

>  <Target> (147)
Histamine Receptor

>  <Form> (147)
Dihydrochloride

>  <CAS> (147)
83881-52-1

>  <URL> (147)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Cilnidipine.cdx
csChFnd80/04212015112D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    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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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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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
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (148)
171

>  <Formula> (148)
C27H28N2O7

>  <MolWeight> (148)
492.52042

>  <Cat> (148)
S1293

>  <Name> (148)
Cilnidipine

>  <Synonyms> (148)
FRC 8653 

>  <Target> (148)
Calcium Channel

>  <Form> (148)
Free Base

>  <CAS> (148)
132203-70-4

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

$$$$
Diltiazem HCl.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6737    3.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4097    7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    8.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4296    8.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210    9.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   10.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    5.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  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
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 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  1  1  0  0  0  0
M  END
>  <Mol_ID> (149)
173

>  <Formula> (149)
C22H27ClN2O4S

>  <MolWeight> (149)
450.97878

>  <Cat> (149)
S1865

>  <Name> (149)
Diltiazem HCl

>  <Synonyms> (149)
RG 83606 HCl

>  <Target> (149)
Calcium Channel 

>  <Form> (149)
Hydrochloride

>  <CAS> (149)
33286-22-5 

>  <URL> (149)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9843    4.0760    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (150)
174

>  <Formula> (150)
C17H22ClNO

>  <MolWeight> (150)
291.81568

>  <Cat> (150)
S1866

>  <Name> (150)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (150)
Dimedrol

>  <Target> (150)
Histamine Receptor

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
147-24-0 

>  <URL> (150)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (151)
175

>  <Formula> (151)
C21H24ClNO

>  <MolWeight> (151)
341.87436

>  <Cat> (151)
S1869

>  <Name> (151)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (151)
Priligy, LY-210448 hydrochloride

>  <Target> (151)
5-HT Receptor

>  <Form> (151)
Hydrochloride

>  <CAS> (151)
129938-20-1

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/04212015112D

 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
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    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
  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  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (152)
176

>  <Formula> (152)
C10H8Cl3N3O

>  <MolWeight> (152)
292.54902

>  <Cat> (152)
S3172

>  <Name> (152)
Anagrelide hydrochloride 

>  <Synonyms> (152)
N/A

>  <Target> (152)
PDE

>  <Form> (152)
Hydrochloride 

>  <CAS> (152)
58579-51-4

>  <URL> (152)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    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
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (153)
177

>  <Formula> (153)
C11H12N2O

>  <MolWeight> (153)
188.22578

>  <Cat> (153)
S3173

>  <Name> (153)
Antipyrine

>  <Synonyms> (153)
N/A 

>  <Target> (153)
COX

>  <Form> (153)
Free Base

>  <CAS> (153)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    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
    6.0496    0.0000    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  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
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   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
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 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
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (154)
178

>  <Formula> (154)
C18H19Cl2NO4

>  <MolWeight> (154)
384.25376

>  <Cat> (154)
S1885

>  <Name> (154)
Felodipine (Plendil)

>  <Synonyms> (154)
Renedil, Feloday 

>  <Target> (154)
NULL

>  <Form> (154)
Free Base

>  <CAS> (154)
72509-76-3

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

$$$$
Nizatidine.cdx
csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893   11.6446    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  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  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (155)
180

>  <Formula> (155)
C12H21N5O2S2

>  <MolWeight> (155)
331.45744

>  <Cat> (155)
S1890

>  <Name> (155)
Nizatidine

>  <Synonyms> (155)
Axid

>  <Target> (155)
Histamine Receptor

>  <Form> (155)
Free Base

>  <CAS> (155)
76963-41-2

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    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
  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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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (156)
182

>  <Formula> (156)
C10H14N2O4

>  <MolWeight> (156)
226.22916

>  <Cat> (156)
S1891

>  <Name> (156)
Carbidopa

>  <Synonyms> (156)
Lodosyn

>  <Target> (156)
Decarboxylase

>  <Form> (156)
Free Base

>  <CAS> (156)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/04212015112D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  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
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  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 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (157)
183

>  <Formula> (157)
C24H29N5O3

>  <MolWeight> (157)
435.51876

>  <Cat> (157)
S1894

>  <Name> (157)
Valsartan (Diovan)

>  <Synonyms> (157)
N/A 

>  <Target> (157)
RAAS

>  <Form> (157)
Free Base

>  <CAS> (157)
137862-53-4

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

$$$$

csChFnd80/04212015112D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (158)
184

>  <Formula> (158)
C24H40N8O4

>  <MolWeight> (158)
504.6256

>  <Cat> (158)
S1895

>  <Name> (158)
Dipyridamole (Persantine)

>  <Synonyms> (158)
Permole

>  <Target> (158)
PDE

>  <Form> (158)
Free Base

>  <CAS> (158)
58-32-2

>  <URL> (158)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/04212015112D

  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> (159)
185

>  <Formula> (159)
CH4N2O2

>  <MolWeight> (159)
76.05466

>  <Cat> (159)
S1896

>  <Name> (159)
Hydroxyurea (Cytodrox)

>  <Synonyms> (159)
Hydrea, Biosupressin

>  <Target> (159)
DNA/RNA Synthesis

>  <Form> (159)
Free Base

>  <CAS> (159)
127-07-1

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

$$$$
Nicotinamide.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (160)
188

>  <Formula> (160)
C6H6N2O

>  <MolWeight> (160)
122.12464

>  <Cat> (160)
S1899

>  <Name> (160)
Nicotinamide (Vitamin B3)

>  <Synonyms> (160)
Niacinamide

>  <Target> (160)
Sirtuin

>  <Form> (160)
Free Base

>  <CAS> (160)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  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
    1.2082    2.1000    0.0000 O   0  5  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
    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  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
    8.0125    3.3493    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  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
M  END
>  <Mol_ID> (161)
190

>  <Formula> (161)
C14H10Cl2NNaO2

>  <MolWeight> (161)
318.13047

>  <Cat> (161)
S1903

>  <Name> (161)
Diclofenac Sodium

>  <Synonyms> (161)
GP 45840

>  <Target> (161)
COX

>  <Form> (161)
Sodium Salt 

>  <CAS> (161)
15307-79-6

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

$$$$
Flutamide .cdx
csChFnd80/04212015112D

 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
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 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
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (162)
192

>  <Formula> (162)
C11H11F3N2O3

>  <MolWeight> (162)
276.2118496

>  <Cat> (162)
S1908

>  <Name> (162)
Flutamide (Eulexin)

>  <Synonyms> (162)
Flutamin, Drogenil 

>  <Target> (162)
P450

>  <Form> (162)
Free Base

>  <CAS> (162)
13311-84-7

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04212015112D

 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
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    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
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    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
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   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> (163)
193

>  <Formula> (163)
C24H25FNNaO4

>  <MolWeight> (163)
433.4477732

>  <Cat> (163)
S1909

>  <Name> (163)
Fluvastatin sodium (Lescol)

>  <Synonyms> (163)
Vastin

>  <Target> (163)
HMG-CoA Reductase

>  <Form> (163)
Sodium

>  <CAS> (163)
93957-55-2

>  <URL> (163)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
HALDOL (haloperidol).cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 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
M  END
>  <Mol_ID> (164)
197

>  <Formula> (164)
C21H23ClFNO2

>  <MolWeight> (164)
375.8642232

>  <Cat> (164)
S1920

>  <Name> (164)
Haloperidol (Haldol)

>  <Synonyms> (164)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (164)
Dopamine Receptor

>  <Form> (164)
Free Base

>  <CAS> (164)
52-86-8

>  <URL> (164)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/04212015112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    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  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 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 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
M  END
>  <Mol_ID> (165)
198

>  <Formula> (165)
C15H10O2

>  <MolWeight> (165)
222.2387

>  <Cat> (165)
S1921

>  <Name> (165)
Phenindione (Rectadione)

>  <Synonyms> (165)
Dindevan, Rectadione

>  <Target> (165)
Vitamin

>  <Form> (165)
Free Base

>  <CAS> (165)
30655

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/04212015112D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  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
 17 22  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 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  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  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (166)
200

>  <Formula> (166)
C30H24N4O8

>  <MolWeight> (166)
568.53356

>  <Cat> (166)
S3057

>  <Name> (166)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (166)
N/A

>  <Target> (166)
RAAS

>  <Form> (166)
Free Base

>  <CAS> (166)
863031-21-4

>  <URL> (166)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (167)
202

>  <Formula> (167)
C18H26ClN3O3

>  <MolWeight> (167)
367.87034

>  <Cat> (167)
S2875

>  <Name> (167)
Prucalopride

>  <Synonyms> (167)
N/A

>  <Target> (167)
5-HT Receptor

>  <Form> (167)
Free Base

>  <CAS> (167)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    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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>  <Mol_ID> (168)
203

>  <Formula> (168)
C20H27N5O2

>  <MolWeight> (168)
369.46068

>  <Cat> (168)
S1294

>  <Name> (168)
Cilostazol

>  <Synonyms> (168)
Pletal

>  <Target> (168)
PDE

>  <Form> (168)
Free Base

>  <CAS> (168)
73963-72-1

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

$$$$
Floxuridine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (169)
205

>  <Formula> (169)
C9H11FN2O5

>  <MolWeight> (169)
246.1924432

>  <Cat> (169)
S1299

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Floxuridine

>  <Synonyms> (169)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (169)
DNA/RNA Synthesis

>  <Form> (169)
Free Base

>  <CAS> (169)
50-91-9

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

$$$$
1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (170)
207

>  <Formula> (170)
C18H16F2N4O2S

>  <MolWeight> (170)
390.4070464

>  <Cat> (170)
S2156

>  <Name> (170)
LY2886721

>  <Synonyms> (170)
N/A 

>  <Target> (170)
BACE

>  <Form> (170)
Free Base

>  <CAS> (170)
1262036-50-9

>  <URL> (170)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Megestrol Acetate.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (171)
209

>  <Formula> (171)
C24H32O4

>  <MolWeight> (171)
384.50848

>  <Cat> (171)
S1304

>  <Name> (171)
Megestrol Acetate

>  <Synonyms> (171)
Megace, Megace ES

>  <Target> (171)
Androgen Receptor

>  <Form> (171)
Free Base

>  <CAS> (171)
595-33-5

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

$$$$
ki16425.cdx
csChFnd80/04212015112D

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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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  5  6  2  0  0  0  0
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  5  8  1  0  0  0  0
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 13 14  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
212

>  <Formula> (172)
C23H23ClN2O5S

>  <MolWeight> (172)
474.95712

>  <Cat> (172)
S1315

>  <Name> (172)
Ki16425

>  <Synonyms> (172)
N/A

>  <Target> (172)
LPA Receptor

>  <Form> (172)
Free Base

>  <CAS> (172)
355025-24-0 

>  <URL> (172)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/04212015112D

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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  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
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1927    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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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (173)
213

>  <Formula> (173)
C14H8O4

>  <MolWeight> (173)
240.21092

>  <Cat> (173)
S2526

>  <Name> (173)
Alizarin

>  <Synonyms> (173)
Anthraquinonic

>  <Target> (173)
P450 (e.g. CYP17)

>  <Form> (173)
Free Base

>  <CAS> (173)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8901    2.4872    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
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
214

>  <Formula> (174)
C15H20O2

>  <MolWeight> (174)
232.3181

>  <Cat> (174)
S1319

>  <Name> (174)
Costunolide

>  <Synonyms> (174)
N/A

>  <Target> (174)
Telomerase

>  <Form> (174)
Free Base

>  <CAS> (174)
553-21-9

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/04212015112D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    2.7927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5830    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 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 23  1  0  0  0  0
 27 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 28  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (175)
216

>  <Formula> (175)
C24H29N5O8S

>  <MolWeight> (175)
547.58076

>  <Cat> (175)
S1324

>  <Name> (175)
Doxazosin mesylate

>  <Synonyms> (175)
Cardura, Carduran 

>  <Target> (175)
Adrenergic Receptor

>  <Form> (175)
Mesylate

>  <CAS> (175)
77883-43-3

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

$$$$
Etodolac.cdx
csChFnd80/04212015112D

 21 23  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
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5621    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 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
M  END
>  <Mol_ID> (176)
217

>  <Formula> (176)
C17H21NO3

>  <MolWeight> (176)
287.35354

>  <Cat> (176)
S1328

>  <Name> (176)
Etodolac (Lodine)

>  <Synonyms> (176)
Lodine, Lodine XL

>  <Target> (176)
COX
COX

>  <Form> (176)
Free Base

>  <CAS> (176)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (177)
219

>  <Formula> (177)
C13H12F2N6O

>  <MolWeight> (177)
306.2707864

>  <Cat> (177)
S1331

>  <Name> (177)
Fluconazole

>  <Synonyms> (177)
UK 49858

>  <Target> (177)
P450 (e.g. CYP17)

>  <Form> (177)
Free Base

>  <CAS> (177)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866    6.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    4.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    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 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 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
M  END
>  <Mol_ID> (178)
220

>  <Formula> (178)
C15H14FN3O3

>  <MolWeight> (178)
303.2883632

>  <Cat> (178)
S1332

>  <Name> (178)
Flumazenil

>  <Synonyms> (178)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (178)
GABA Receptor

>  <Form> (178)
Free Base

>  <CAS> (178)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/04212015112D

 23 23  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
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 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 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (179)
221

>  <Formula> (179)
C17H19ClF3NO

>  <MolWeight> (179)
345.7870696

>  <Cat> (179)
S1333

>  <Name> (179)
Fluoxetine  HCl

>  <Synonyms> (179)
Prozac, Sarafem

>  <Target> (179)
5-HT Receptor

>  <Form> (179)
Hydrochloride

>  <CAS> (179)
56296-78-7

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

$$$$
Flupirtine maleate.cdx
csChFnd80/04212015112D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    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 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    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 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (180)
222

>  <Formula> (180)
C19H21FN4O6

>  <MolWeight> (180)
420.3916432

>  <Cat> (180)
S1334

>  <Name> (180)
Flupirtine maleate

>  <Synonyms> (180)
Katadolon

>  <Target> (180)
Antimetabolites

>  <Form> (180)
Maleate

>  <CAS> (180)
75507-68-5

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

$$$$
Genistein.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    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
  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  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (181)
224

>  <Formula> (181)
C15H10O5

>  <MolWeight> (181)
270.2369

>  <Cat> (181)
S1342

>  <Name> (181)
Genistein

>  <Synonyms> (181)
N/A

>  <Target> (181)
Topoisomerase
EGFR

>  <Form> (181)
Free Base

>  <CAS> (181)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/04212015112D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (182)
225

>  <Formula> (182)
C20H24O10

>  <MolWeight> (182)
424.39856

>  <Cat> (182)
S1343

>  <Name> (182)
Ginkgolide B

>  <Synonyms> (182)
BN 52021 

>  <Target> (182)
PAFR

>  <Form> (182)
Free Base

>  <CAS> (182)
15291-77-7

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

$$$$
Glimepiride.cdx
csChFnd80/04212015112D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 21  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (183)
226

>  <Formula> (183)
C24H34N4O5S

>  <MolWeight> (183)
490.61556

>  <Cat> (183)
S1344

>  <Name> (183)
Glimepiride

>  <Synonyms> (183)
Amaryl, Glista OD

>  <Target> (183)
DPP-4

>  <Form> (183)
Free Base

>  <CAS> (183)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/04212015112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    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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  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (184)
227

>  <Formula> (184)
C18H14N6O2

>  <MolWeight> (184)
346.34276

>  <Cat> (184)
S1352

>  <Name> (184)
TG100-115

>  <Synonyms> (184)
N/A

>  <Target> (184)
PI3K

>  <Form> (184)
Free Base

>  <CAS> (184)
677297-51-7

>  <URL> (184)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (185)
228

>  <Formula> (185)
C16H14F3N3O2S

>  <MolWeight> (185)
369.3614696

>  <Cat> (185)
S1354

>  <Name> (185)
Lansoprazole

>  <Synonyms> (185)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (185)
Proton Pump

>  <Form> (185)
Free Base

>  <CAS> (185)
103577-45-3

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

$$$$
Levetiracetam.cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
229

>  <Formula> (186)
C8H14N2O2

>  <MolWeight> (186)
170.20896

>  <Cat> (186)
S1356

>  <Name> (186)
Levetiracetam

>  <Synonyms> (186)
UCB-L059, SIB-S1

>  <Target> (186)
Calcium Channel

>  <Form> (186)
Free Base

>  <CAS> (186)
102767-28-2

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
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Histamine Receptor

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Free Base

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79794-75-5

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

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c-Met, VEGFR, Tie-2 

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Free Base

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875337-44-3

>  <URL> (188)
http://www.selleckchem.com/products/MGCD-265.html

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232

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C21H24NNaO8S

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S1362

>  <Name> (189)
Rigosertib (ON-01910)

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ON-01910

>  <Target> (189)
PLK

>  <Form> (189)
Sodium Salt

>  <CAS> (189)
1225497-78-8

>  <URL> (189)
http://www.selleckchem.com/products/ON-01910.html

$$$$
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Free Base

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228559-41-9

>  <URL> (190)
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   12.0991    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7040    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015    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
  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
 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 15 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 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
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (191)
236

>  <Formula> (191)
C17H19FN4O5S

>  <MolWeight> (191)
410.4199632

>  <Cat> (191)
S1366

>  <Name> (191)
BMS-707035

>  <Synonyms> (191)
N/A

>  <Target> (191)
Integrase

>  <Form> (191)
Free Base

>  <CAS> (191)
729607-74-3

>  <URL> (191)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04212015112D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    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
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 12  1  6  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 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
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (192)
241

>  <Formula> (192)
C37H48N4O5

>  <MolWeight> (192)
628.80082

>  <Cat> (192)
S1380

>  <Name> (192)
Lopinavir (ABT-378)

>  <Synonyms> (192)
ABT-378

>  <Target> (192)
HIV Protease

>  <Form> (192)
Free Base

>  <CAS> (192)
192725-17-0

>  <URL> (192)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  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  1  1  0  0  0  0
  2 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  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (193)
243

>  <Formula> (193)
C18H21ClN2

>  <MolWeight> (193)
300.82574

>  <Cat> (193)
S1382

>  <Name> (193)
Mianserin HCl

>  <Synonyms> (193)
ORG GB-94 HCl

>  <Target> (193)
Histamine Receptor(HT receptor)

>  <Form> (193)
Hydrochloride

>  <CAS> (193)
21535-47-7

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

$$$$
Mosapride citrate.cdx
csChFnd80/04212015112D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1334    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1334    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    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
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 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 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 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
 35 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
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (194)
244

>  <Formula> (194)
C27H33ClFN3O10

>  <MolWeight> (194)
614.0164232

>  <Cat> (194)
S1385

>  <Name> (194)
Mosapride citrate

>  <Synonyms> (194)
TAK-370, AS-4370, Gasmot

>  <Target> (194)
5-HT Receptor

>  <Form> (194)
Citrate

>  <CAS> (194)
112885-42-4

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/04212015112D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (195)
245

>  <Formula> (195)
C21H25N5O8S2

>  <MolWeight> (195)
539.5819

>  <Cat> (195)
S1386

>  <Name> (195)
Nafamostat mesylate

>  <Synonyms> (195)
Futhan, FUT-175

>  <Target> (195)
Proteasome

>  <Form> (195)
Dimesylate

>  <CAS> (195)
82956-11-4

>  <URL> (195)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/04212015112D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (196)
246

>  <Formula> (196)
C24H30Cl2N2O3

>  <MolWeight> (196)
465.4126

>  <Cat> (196)
S1387

>  <Name> (196)
Naftopidil Dihydrochloride

>  <Synonyms> (196)
Flivas, KT-611, Avishot 

>  <Target> (196)
Adrenergic Receptor

>  <Form> (196)
Dihydrochloride

>  <CAS> (196)
57149-08-3

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

$$$$
Omeprazole.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (197)
247

>  <Formula> (197)
C17H19N3O3S

>  <MolWeight> (197)
345.41606

>  <Cat> (197)
S1389

>  <Name> (197)
Omeprazole (Prilosec)

>  <Synonyms> (197)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (197)
Proton Pump, ATPase

>  <Form> (197)
Free Base

>  <CAS> (197)
73590-58-6

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

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/04212015112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (198)
248

>  <Formula> (198)
C18H20ClN3O

>  <MolWeight> (198)
329.8239

>  <Cat> (198)
S1390

>  <Name> (198)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (198)
Ondemet, Emeset, Emetron

>  <Target> (198)
5-HT Receptor

>  <Form> (198)
Hydrochloride

>  <CAS> (198)
99614-01-4

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

$$$$
Pizotifen malate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (199)
250

>  <Formula> (199)
C23H27NO5S

>  <MolWeight> (199)
429.52918

>  <Cat> (199)
S1394

>  <Name> (199)
Pizotifen malate

>  <Synonyms> (199)
BC-105

>  <Target> (199)
5-HT Receptor

>  <Form> (199)
Malate

>  <CAS> (199)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (200)
251

>  <Formula> (200)
C14H12O3

>  <MolWeight> (200)
228.24328

>  <Cat> (200)
S1396

>  <Name> (200)
Resveratrol

>  <Synonyms> (200)
N/A

>  <Target> (200)
Sirtuin

>  <Form> (200)
Free Base

>  <CAS> (200)
501-36-0

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

$$$$
Rocuronium bromide.cdx
csChFnd80/04212015112D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 11 32  1  6  0  0  0
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 39 18  1  0  0  0  0
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 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (201)
252

>  <Formula> (201)
C32H53BrN2O4

>  <MolWeight> (201)
609.67822

>  <Cat> (201)
S1397

>  <Name> (201)
Rocuronium bromide

>  <Synonyms> (201)
Zemuron, Esmeron

>  <Target> (201)
AChR

>  <Form> (201)
Bromide

>  <CAS> (201)
119302-91-9

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

$$$$
Tenofovir(PMPA).cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (202)
254

>  <Formula> (202)
C9H14N5O4P

>  <MolWeight> (202)
287.212321

>  <Cat> (202)
S1401

>  <Name> (202)
Tenofovir (Viread)

>  <Synonyms> (202)
Viread

>  <Target> (202)
Reverse Transcriptase

>  <Form> (202)
Free Base

>  <CAS> (202)
147127-20-6

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

$$$$
S1130.cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (203)
255

>  <Formula> (203)
C20H19BrN4O3

>  <MolWeight> (203)
443.29386

>  <Cat> (203)
S1130

>  <Name> (203)
YM155 (Sepantronium Bromide)

>  <Synonyms> (203)
N/A

>  <Target> (203)
Survivin

>  <Form> (203)
Bromide

>  <CAS> (203)
781661-94-7

>  <URL> (203)
http://www.selleckchem.com/products/YM155.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (204)
258

>  <Formula> (204)
C34H57BrN2O4

>  <MolWeight> (204)
637.73138

>  <Cat> (204)
S1405

>  <Name> (204)
Vecuronium Bromide

>  <Synonyms> (204)
Norcuron, Org NC 45

>  <Target> (204)
AChR

>  <Form> (204)
Bromide

>  <CAS> (204)
50700-72-6

>  <URL> (204)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
bimatoprost.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (205)
259

>  <Formula> (205)
C25H37NO4

>  <MolWeight> (205)
415.56558

>  <Cat> (205)
S1407

>  <Name> (205)
Bimatoprost

>  <Synonyms> (205)
Lumigan

>  <Target> (205)
Immunology & Inflammation related

>  <Form> (205)
Free Base

>  <CAS> (205)
155206-00-1

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (206)
261

>  <Formula> (206)
C19H28ClN5O4

>  <MolWeight> (206)
425.90972

>  <Cat> (206)
S1409

>  <Name> (206)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (206)
Uroxatral

>  <Target> (206)
Adrenergic Receptor

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
81403-68-1

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

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (207)
262

>  <Formula> (207)
C16H18ClNO6S2

>  <MolWeight> (207)
419.90022

>  <Cat> (207)
S1415

>  <Name> (207)
Clopidogrel (Plavix)

>  <Synonyms> (207)
Iscover 

>  <Target> (207)
P2 Receptor

>  <Form> (207)
Sulfate

>  <CAS> (207)
120202-66-6

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

$$$$
Droxinostat.cdx
csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (208)
264

>  <Formula> (208)
C11H14ClNO3

>  <MolWeight> (208)
243.68676

>  <Cat> (208)
S1422

>  <Name> (208)
Droxinostat

>  <Synonyms> (208)
N/A

>  <Target> (208)
HDAC 

>  <Form> (208)
Free Base

>  <CAS> (208)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04212015112D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 10 11  2  0  0  0  0
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 16 17  1  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  1  0  0  0  0
 20 21  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 20  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (209)
265

>  <Formula> (209)
C24H35Cl2N3O4

>  <MolWeight> (209)
500.4584

>  <Cat> (209)
S1425

>  <Name> (209)
Ranolazine dihydrochloride

>  <Synonyms> (209)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (209)
Calcium Channel

>  <Form> (209)
Dihydrochloride

>  <CAS> (209)
95635-56-6

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

$$$$
Repaglinide.cdx
csChFnd80/04212015112D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   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
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (210)
266

>  <Formula> (210)
C27H36N2O4

>  <MolWeight> (210)
452.58574

>  <Cat> (210)
S1426

>  <Name> (210)
Repaglinide

>  <Synonyms> (210)
Prandin, GlucoNorm, NovoNorm

>  <Target> (210)
Potassium Channel

>  <Form> (210)
Free Base

>  <CAS> (210)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/04212015112D

 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
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (211)
267

>  <Formula> (211)
C16H21NO3

>  <MolWeight> (211)
275.34284

>  <Cat> (211)
S1430

>  <Name> (211)
Rolipram

>  <Synonyms> (211)
N/A

>  <Target> (211)
PDE

>  <Form> (211)
Free Base

>  <CAS> (211)
61413-54-5

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

$$$$
A 922500.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   18.6281    6.5628    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  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 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
 25 23  1  1  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 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (212)
268

>  <Formula> (212)
C26H24N2O4

>  <MolWeight> (212)
428.47976

>  <Cat> (212)
S2674

>  <Name> (212)
A 922500

>  <Synonyms> (212)
N/A

>  <Target> (212)
Diacylglycerol Acyltransferase 1

>  <Form> (212)
Free Base

>  <CAS> (212)
959122-11-3

>  <URL> (212)
http://www.selleckchem.com/products/a-922500.html

$$$$
Sildenafil citrate.cdx
csChFnd80/04212015112D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    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
  7  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  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
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (213)
269

>  <Formula> (213)
C28H38N6O11S

>  <MolWeight> (213)
666.69992

>  <Cat> (213)
S1431

>  <Name> (213)
Sildenafil citrate

>  <Synonyms> (213)
Viagra, Revatio 

>  <Target> (213)
PDE

>  <Form> (213)
Citrate

>  <CAS> (213)
171599-83-0

>  <URL> (213)
http://www.selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/04212015112D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -8.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  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
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (214)
270

>  <Formula> (214)
C18H27N3O6S

>  <MolWeight> (214)
413.48848

>  <Cat> (214)
S1432

>  <Name> (214)
Sumatriptan succinate

>  <Synonyms> (214)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (214)
5-HT Receptor

>  <Form> (214)
Succinate

>  <CAS> (214)
103628-48-4

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

$$$$
Topiramate.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    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  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (215)
272

>  <Formula> (215)
C12H21NO8S

>  <MolWeight> (215)
339.36204

>  <Cat> (215)
S1438

>  <Name> (215)
Topiramate

>  <Synonyms> (215)
Topamax

>  <Target> (215)
Carbonic Anhydrase

>  <Form> (215)
Free Base

>  <CAS> (215)
97240-79-4

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

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (216)
274

>  <Formula> (216)
C17H28ClNO2

>  <MolWeight> (216)
313.86272

>  <Cat> (216)
S1441

>  <Name> (216)
Venlafaxine HCl

>  <Synonyms> (216)
Effexor, Efexor 

>  <Target> (216)
5-HT Receptor

>  <Form> (216)
Hydrochloride

>  <CAS> (216)
99300-78-4

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

$$$$
Voriconazole.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    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
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 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
M  END
>  <Mol_ID> (217)
275

>  <Formula> (217)
C16H14F3N5O

>  <MolWeight> (217)
349.3104696

>  <Cat> (217)
S1442

>  <Name> (217)
Voriconazole

>  <Synonyms> (217)
Vfend

>  <Target> (217)
P450

>  <Form> (217)
Free Base

>  <CAS> (217)
137234-62-9

>  <URL> (217)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    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> (218)
276

>  <Formula> (218)
C11H12N2O2S

>  <MolWeight> (218)
236.29018

>  <Cat> (218)
S1443

>  <Name> (218)
Zileuton

>  <Synonyms> (218)
ZYFLO

>  <Target> (218)
Lipoxygenase

>  <Form> (218)
Free Base

>  <CAS> (218)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    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  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 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
 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 18  2  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 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (219)
277

>  <Formula> (219)
C21H22Cl2N4OS

>  <MolWeight> (219)
449.39658

>  <Cat> (219)
S1444

>  <Name> (219)
Ziprasidone hydrochloride

>  <Synonyms> (219)
Geodon, Zeldox

>  <Target> (219)
5-HT Receptor,Dopamine Receptor

>  <Form> (219)
Hydrochloride

>  <CAS> (219)
122883-93-6

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/04212015112D

 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> (220)
279

>  <Formula> (220)
C31H31ClFN7O2

>  <MolWeight> (220)
588.0749432

>  <Cat> (220)
S1451

>  <Name> (220)
Aurora A Inhibitor I

>  <Synonyms> (220)
N/A

>  <Target> (220)
Aurora Kinase

>  <Form> (220)
Free Base

>  <CAS> (220)
1158838-45-9

>  <URL> (220)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/04212015112D

 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
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M  END
>  <Mol_ID> (221)
280

>  <Formula> (221)
C30H33ClN4O2

>  <MolWeight> (221)
517.06162

>  <Cat> (221)
S1452

>  <Name> (221)
Ispinesib (SB-715992)

>  <Synonyms> (221)
N/A 

>  <Target> (221)
Kinesin

>  <Form> (221)
Free Base

>  <CAS> (221)
336113-53-2

>  <URL> (221)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (222)
281

>  <Formula> (222)
C27H22Cl2N4O

>  <MolWeight> (222)
489.39578

>  <Cat> (222)
S1453

>  <Name> (222)
Tipifarnib (Zarnestra)

>  <Synonyms> (222)
R115777

>  <Target> (222)
Farnesyltransferase, Ras

>  <Form> (222)
Free Base

>  <CAS> (222)
192185-72-1

>  <URL> (222)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (223)
282

>  <Formula> (223)
C28H35N7O2

>  <MolWeight> (223)
501.6232

>  <Cat> (223)
S1454

>  <Name> (223)
PHA-680632

>  <Synonyms> (223)
N/A

>  <Target> (223)
Aurora Kinase

>  <Form> (223)
Free Base

>  <CAS> (223)
398493-79-3

>  <URL> (223)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (224)
284

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C19H16N6O4S

>  <MolWeight> (224)
424.43314

>  <Cat> (224)
S1456

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Zibotentan (ZD4054)

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N/A

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ETA Receptor

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Free Base

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186497-07-4

>  <URL> (224)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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Thiazovivin

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N/A

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ROCK

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Free Base

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1226056-71-8

>  <URL> (225)
http://www.selleckchem.com/products/Thiazovivin.html

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JNK

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Free Base

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129-56-6

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http://www.selleckchem.com/products/SP600125.html

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C19H16N2O5

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Roxadustat (FG-4592)

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N/A 

>  <Target> (227)
HIF

>  <Form> (227)
Free Base

>  <CAS> (227)
808118-40-3

>  <URL> (227)
http://www.selleckchem.com/products/fg-4592.html

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C18H18N2O3

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Orantinib (TSU-68, SU6668)

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NSC 702827

>  <Target> (228)
VEGFR, PDGFR , FGFR 

>  <Form> (228)
Free Base

>  <CAS> (228)
252916-29-3

>  <URL> (228)
http://www.selleckchem.com/products/TSU-68(SU6668).html

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294

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Safinamide Mesylate (FCE28073)

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FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (229)
MAO

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Mesylate

>  <CAS> (229)
202825-46-5

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

$$$$
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300

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C40H50N8O6

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738.875

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S1482

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Daclatasvir (BMS-790052)

>  <Synonyms> (234)
N/A

>  <Target> (234)
HCV Protease

>  <Form> (234)
Free Base

>  <CAS> (234)
1009119-64-5

>  <URL> (234)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (235)
301

>  <Formula> (235)
C24H27FN2O4

>  <MolWeight> (235)
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>  <Cat> (235)
S1483

>  <Name> (235)
Iloperidone (Fanapt)

>  <Synonyms> (235)
Fanapta, Zomaril 

>  <Target> (235)
5-HT Receptor

>  <Form> (235)
Free Base

>  <CAS> (235)
133454-47-4

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

$$$$
MC-1568.cdx
csChFnd80/04212015112D

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302

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C17H15FN2O3

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N/A

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HDAC 

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Free Base

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852475-26-4

>  <URL> (236)
http://www.selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
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C22H20N2O5S

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S1485

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HMN-214

>  <Synonyms> (237)
N/A

>  <Target> (237)
PLK 

>  <Form> (237)
Free Base

>  <CAS> (237)
173529-46-9 

>  <URL> (237)
http://www.selleckchem.com/products/HMN-214.html

$$$$
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csChFnd80/04212015112D

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N/A 

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497839-62-0

>  <URL> (238)
http://www.selleckchem.com/products/AEE788.html

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C19H31N5O2

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361.48174

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S1487

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PHA-793887

>  <Synonyms> (239)
N/A

>  <Target> (239)
CDK

>  <Form> (239)
Free Base

>  <CAS> (239)
718630-59-2

>  <URL> (239)
http://www.selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/04212015112D

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307

>  <Formula> (240)
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S1489

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PIK-93

>  <Synonyms> (240)
N/A

>  <Target> (240)
PI3K, VEGFR

>  <Form> (240)
Free Base

>  <CAS> (240)
593960-11-3

>  <URL> (240)
http://www.selleckchem.com/products/PIK-93.html

$$$$
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308

>  <Formula> (241)
C29H27F3N6O

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S1490

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>  <Synonyms> (241)
N/A 

>  <Target> (241)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (241)
Free Base

>  <CAS> (241)
943319-70-8

>  <URL> (241)
http://www.selleckchem.com/products/AP24534.html

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    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> (242)
309

>  <Formula> (242)
C10H12FN5O4

>  <MolWeight> (242)
285.2317832

>  <Cat> (242)
S1491

>  <Name> (242)
Fludarabine (Fludara)

>  <Synonyms> (242)
F-ara-A, NSC 118218 

>  <Target> (242)
STAT, DNA/RNA Synthesis

>  <Form> (242)
Free Base

>  <CAS> (242)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/04212015112D

 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
  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
 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> (243)
311

>  <Formula> (243)
C23H31NO7

>  <MolWeight> (243)
433.49474

>  <Cat> (243)
S1501

>  <Name> (243)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (243)
CellCept, RS 61443, TM-MMF

>  <Target> (243)
Dehydrogenase

>  <Form> (243)
Free Base

>  <CAS> (243)
128794-94-5

>  <URL> (243)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/04212015112D

 18 19  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 N   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
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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 C   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
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    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  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  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
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (244)
312

>  <Formula> (244)
C10H14N4O4

>  <MolWeight> (244)
254.24256

>  <Cat> (244)
S1504

>  <Name> (244)
Dyphylline (Dilor)

>  <Synonyms> (244)
Neothylline, Lufyllin, diprophylline

>  <Target> (244)
PDE

>  <Form> (244)
Free Base

>  <CAS> (244)
479-18-5

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

$$$$
CIALIS (tadalafil).cdx
csChFnd80/04212015112D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2790    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  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  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
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  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 26  1  0  0  0  0
M  END
>  <Mol_ID> (245)
314

>  <Formula> (245)
C22H19N3O4

>  <MolWeight> (245)
389.40396

>  <Cat> (245)
S1512

>  <Name> (245)
Tadalafil (Cialis)

>  <Synonyms> (245)
IC 351

>  <Target> (245)
PDE

>  <Form> (245)
Free Base

>  <CAS> (245)
171596-29-5

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

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/04212015112D

 85 85  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    8.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    8.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    4.2098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9362    3.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6267    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.6931    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9097    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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315

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C62H111N11O12

>  <MolWeight> (246)
1202.61124

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S1514

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Cyclosporine (Neoral)

>  <Synonyms> (246)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (246)
phosphatase

>  <Form> (246)
Free Base

>  <CAS> (246)
79217-60-0

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

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>  <Mol_ID> (247)
316

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C20H30N4O2

>  <MolWeight> (247)
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>  <Cat> (247)
S1515

>  <Name> (247)
SB939 (Pracinostat)

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N/A 

>  <Target> (247)
HDAC

>  <Form> (247)
Free Base

>  <CAS> (247)
929016-96-6

>  <URL> (247)
http://www.selleckchem.com/products/SB939.html

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csChFnd80/04212015112D

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317

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C24H22O6

>  <MolWeight> (248)
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Palomid 529

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P529

>  <Target> (248)
mTOR

>  <Form> (248)
Free Base

>  <CAS> (248)
914913-88-5

>  <URL> (248)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
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1349796-36-6

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844442-38-2

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http://www.selleckchem.com/products/AT7519.html

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Free Base

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955365-80-7

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http://www.selleckchem.com/products/MK-1775.html

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934162-61-5

>  <URL> (254)
http://www.selleckchem.com/products/A-966492.html

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Free Base

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422513-13-1

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1094614-84-2

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   16.5829    5.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (257)
326

>  <Formula> (257)
C27H28N4O2

>  <MolWeight> (257)
440.53682

>  <Cat> (257)
S1531

>  <Name> (257)
BIX 02189

>  <Synonyms> (257)
N/A

>  <Target> (257)
MEK 

>  <Form> (257)
Free Base

>  <CAS> (257)
1094614-85-3

>  <URL> (257)
http://www.selleckchem.com/products/BIX-02189.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (258)
327

>  <Formula> (258)
C15H23ClN2O

>  <MolWeight> (258)
282.80892

>  <Cat> (258)
S3140

>  <Name> (258)
Milnacipran HCl

>  <Synonyms> (258)
N/A

>  <Target> (258)
5-HT Receptor

>  <Form> (258)
HCl

>  <CAS> (258)
101152-94-7

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

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (259)
328

>  <Formula> (259)
C28H31BrN2O2

>  <MolWeight> (259)
507.46194

>  <Cat> (259)
S3144

>  <Name> (259)
Darifenacin HBr

>  <Synonyms> (259)
N/A 

>  <Target> (259)
AChR

>  <Form> (259)
HBr

>  <CAS> (259)
133099-07-7

>  <URL> (259)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/04212015112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (260)
329

>  <Formula> (260)
C4H4N2OS

>  <MolWeight> (260)
128.15236

>  <Cat> (260)
S3100

>  <Name> (260)
2-Thiouracil

>  <Synonyms> (260)
N/A 

>  <Target> (260)
Others

>  <Form> (260)
Free Base

>  <CAS> (260)
141-90-2

>  <URL> (260)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
330

>  <Formula> (261)
C17H19FN4O2S

>  <MolWeight> (261)
362.4217632

>  <Cat> (261)
S1532

>  <Name> (261)
AZD7762

>  <Synonyms> (261)
N/A

>  <Target> (261)
Chk

>  <Form> (261)
Free Base

>  <CAS> (261)
860352-01-8

>  <URL> (261)
http://www.selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/04212015112D

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  2  9  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
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M  END
>  <Mol_ID> (262)
331

>  <Formula> (262)
C22H23FN6O5

>  <MolWeight> (262)
470.4536232

>  <Cat> (262)
S1533

>  <Name> (262)
R406(free base)

>  <Synonyms> (262)
N/A

>  <Target> (262)
Syk 

>  <Form> (262)
Free Base

>  <CAS> (262)
841290-80-0

>  <URL> (262)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/04212015112D

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 10  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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  3 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (263)
332

>  <Formula> (263)
C17H14O4

>  <MolWeight> (263)
282.29066

>  <Cat> (263)
S1537

>  <Name> (263)
DMXAA (Vadimezan)

>  <Synonyms> (263)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (263)
VDA

>  <Form> (263)
Free Base

>  <CAS> (263)
117570-53-3

>  <URL> (263)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  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
 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
 18 19  1  0  0  0  0
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 18  1  1  1  0  0  0
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M  END
>  <Mol_ID> (264)
334

>  <Formula> (264)
C21H25ClO6

>  <MolWeight> (264)
408.8726

>  <Cat> (264)
S1548

>  <Name> (264)
Dapagliflozin

>  <Synonyms> (264)
BMS-512148

>  <Target> (264)
SGLT 

>  <Form> (264)
Free Base

>  <CAS> (264)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (265)
335

>  <Formula> (265)
C19H18N4O2

>  <MolWeight> (265)
334.37182

>  <Cat> (265)
S1550

>  <Name> (265)
Pimobendan (Vetmedin)

>  <Synonyms> (265)
Acardi, pimobendane

>  <Target> (265)
PDE

>  <Form> (265)
Free Base

>  <CAS> (265)
74150-27-9

>  <URL> (265)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/04212015112D

 28 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> (266)
337

>  <Formula> (266)
C22H25Cl2N3O

>  <MolWeight> (266)
418.3594

>  <Cat> (266)
S2552

>  <Name> (266)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (266)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (266)
Histamine Receptor

>  <Form> (266)
Hydrochloride

>  <CAS> (266)
79307-93-0

>  <URL> (266)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/04212015112D

 52 54  0  0  0  0  0  0  0  0999 V2000
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Clarithromycin (Biaxin, Klacid)

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Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

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P450

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Free Base

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81103-11-9

>  <URL> (267)
http://www.selleckchem.com/products/clarithromycin.html

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>  <Mol_ID> (268)
339

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mTOR

>  <Form> (268)
Free Base

>  <CAS> (268)
1009298-09-2

>  <URL> (268)
http://www.selleckchem.com/products/AZD8055.html

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49843-98-3

>  <URL> (269)
http://www.selleckchem.com/products/EX-527.html

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1191951-57-1

>  <URL> (270)
http://www.selleckchem.com/products/PHT-427.html

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286370-15-8

>  <URL> (271)
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Akt, S6 kinase

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Free Base

>  <CAS> (272)
857531-00-1

>  <URL> (272)
http://www.selleckchem.com/products/AT7867.html

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c-Met

>  <Form> (273)
Free Base

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1025720-94-8

>  <URL> (273)
http://www.selleckchem.com/products/BMS-777607.html

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CFTR

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936727-05-8

>  <URL> (274)
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TNF-alpha, COX

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Free Base

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19171-19-8

>  <URL> (275)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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csChFnd80/04212015112D

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N/A

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MEK 

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Free Base

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391210-00-7 

>  <URL> (276)
http://www.selleckchem.com/products/PD318088.html

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350

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C30H33N3O5S

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ATM 

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Free Base

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925701-49-1

>  <URL> (277)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/04212015112D

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BS-181 HCl

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CDK 

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Hydrochloride

>  <CAS> (278)
1397219-81-6

>  <URL> (278)
http://www.selleckchem.com/products/BS-181.html

$$$$
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 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (279)
352

>  <Formula> (279)
C14H18ClN3O2S

>  <MolWeight> (279)
327.82962

>  <Cat> (279)
S1573

>  <Name> (279)
Fasudil HCl (HA-1077)

>  <Synonyms> (279)
AT-877 

>  <Target> (279)
ROCK

>  <Form> (279)
Hydrochloride

>  <CAS> (279)
105628-07-7

>  <URL> (279)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04212015112D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (280)
353

>  <Formula> (280)
C31H37N5O3

>  <MolWeight> (280)
527.65718

>  <Cat> (280)
S1574

>  <Name> (280)
BIRB 796 (Doramapimod)

>  <Synonyms> (280)
N/A

>  <Target> (280)
p38 MAPK

>  <Form> (280)
Free Base

>  <CAS> (280)
285983-48-4

>  <URL> (280)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/04212015112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    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    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 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
    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
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6330    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
354

>  <Formula> (281)
C26H21N3O2S

>  <MolWeight> (281)
439.52884

>  <Cat> (281)
S1577

>  <Name> (281)
Tie2 kinase inhibitor

>  <Synonyms> (281)
N/A

>  <Target> (281)
Tie-2

>  <Form> (281)
Free Base

>  <CAS> (281)
948557-43-5

>  <URL> (281)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/04212015112D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (282)
355

>  <Formula> (282)
C24H20N6O3

>  <MolWeight> (282)
440.454

>  <Cat> (282)
S1578

>  <Name> (282)
Candesartan (Atacand)

>  <Synonyms> (282)
Atacand, Blopress, Amias, Ratacand

>  <Target> (282)
RAAS

>  <Form> (282)
Free Base

>  <CAS> (282)
139481-59-7

>  <URL> (282)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Apixaban.cdx
csChFnd80/04212015112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (283)
357

>  <Formula> (283)
C25H25N5O4

>  <MolWeight> (283)
459.4971

>  <Cat> (283)
S1593

>  <Name> (283)
Apixaban

>  <Synonyms> (283)
N/A

>  <Target> (283)
Factor Xa 

>  <Form> (283)
Free Base

>  <CAS> (283)
503612-47-3

>  <URL> (283)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 23 24  2  0  0  0  0
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  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (284)
358

>  <Formula> (284)
C19H27N3O4

>  <MolWeight> (284)
361.43538

>  <Cat> (284)
S1594

>  <Name> (284)
Semagacestat (LY450139)

>  <Synonyms> (284)
LY-450139, LY450139

>  <Target> (284)
Gamma-secretase

>  <Form> (284)
Free Base

>  <CAS> (284)
425386-60-3

>  <URL> (284)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/04212015112D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (285)
360

>  <Formula> (285)
C27H30Cl2F2N6O

>  <MolWeight> (285)
563.4695064

>  <Cat> (285)
S2686

>  <Name> (285)
NVP-BSK805 2HCl

>  <Synonyms> (285)
N/A

>  <Target> (285)
JAK

>  <Form> (285)
HCl

>  <CAS> (285)
1092499-93-8 (free base)

>  <URL> (285)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (286)
361

>  <Formula> (286)
C12H11ClN2O5S

>  <MolWeight> (286)
330.74414

>  <Cat> (286)
S1603

>  <Name> (286)
Furosemide (Lasix)

>  <Synonyms> (286)
Lasix, Frusemide

>  <Target> (286)
Sodium Channel

>  <Form> (286)
Free Base

>  <CAS> (286)
54-31-9

>  <URL> (286)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/04212015112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (287)
365

>  <Formula> (287)
C9H13BrN2O2

>  <MolWeight> (287)
261.11572

>  <Cat> (287)
S1608

>  <Name> (287)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (287)
N/A

>  <Target> (287)
AChR

>  <Form> (287)
Bromide

>  <CAS> (287)
101-26-8

>  <URL> (287)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04212015112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (288)
368

>  <Formula> (288)
C29H35NO2

>  <MolWeight> (288)
429.5937

>  <Cat> (288)
S2606

>  <Name> (288)
Mifepristone (Mifeprex)

>  <Synonyms> (288)
RU-486, Mifegyne 

>  <Target> (288)
Estrogen/progestogen Receptor

>  <Form> (288)
Free Base

>  <CAS> (288)
84371-65-3

>  <URL> (288)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 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
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (289)
369

>  <Formula> (289)
C8H5F3N2OS

>  <MolWeight> (289)
234.1983096

>  <Cat> (289)
S1614

>  <Name> (289)
Riluzole (Rilutek)

>  <Synonyms> (289)
PK-26124, RP-54274, Rilutek

>  <Target> (289)
Sodium Channel

>  <Form> (289)
Free Base

>  <CAS> (289)
1744-22-5

>  <URL> (289)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (290)
371

>  <Formula> (290)
C11H12N4O3S

>  <MolWeight> (290)
280.30298

>  <Cat> (290)
S1618

>  <Name> (290)
Sulfameter (Bayrena)

>  <Synonyms> (290)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (290)
DHFR

>  <Form> (290)
Free Base

>  <CAS> (290)
651-06-9

>  <URL> (290)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (291)
374

>  <Formula> (291)
C5H9NO3S

>  <MolWeight> (291)
163.19486

>  <Cat> (291)
S1623

>  <Name> (291)
Acetylcysteine

>  <Synonyms> (291)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (291)
AChR

>  <Form> (291)
Free Base

>  <CAS> (291)
616-91-1

>  <URL> (291)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
Naproxen sodium.cdx
csChFnd80/04212015112D

 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> (292)
376

>  <Formula> (292)
C14H13NaO3

>  <MolWeight> (292)
252.24099

>  <Cat> (292)
S1626

>  <Name> (292)
Naproxen Sodium

>  <Synonyms> (292)
Anaprox, Naprelan 

>  <Target> (292)
COX

>  <Form> (292)
Sodium Salt

>  <CAS> (292)
26159-34-2

>  <URL> (292)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALLI (orlistat).cdx
csChFnd80/04212015112D

 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> (293)
379

>  <Formula> (293)
C29H53NO5

>  <MolWeight> (293)
495.73482

>  <Cat> (293)
S1629

>  <Name> (293)
Orlistat (Alli, Xenical)

>  <Synonyms> (293)
Tetrahydrolipstatin

>  <Target> (293)
Lipase

>  <Form> (293)
Free Base

>  <CAS> (293)
96829-58-2

>  <URL> (293)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04212015112D

 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> (294)
380

>  <Formula> (294)
C5H4N4O

>  <MolWeight> (294)
136.11146

>  <Cat> (294)
S1630

>  <Name> (294)
Allopurinol (Zyloprim)

>  <Synonyms> (294)
Aloprim

>  <Target> (294)
Others

>  <Form> (294)
Free Base

>  <CAS> (294)
315-30-0

>  <URL> (294)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04212015112D

 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> (295)
381

>  <Formula> (295)
C5H4N4NaO+

>  <MolWeight> (295)
159.10123

>  <Cat> (295)
S1631

>  <Name> (295)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (295)
 Lopurin, Zyloprim, Aloprim

>  <Target> (295)
Others

>  <Form> (295)
Sodium Salt

>  <CAS> (295)
17795-21-0

>  <URL> (295)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/04212015112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    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
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 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  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 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 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (296)
382

>  <Formula> (296)
C31H33N3O6S

>  <MolWeight> (296)
575.67522

>  <Cat> (296)
S1633

>  <Name> (296)
Zafirlukast (Accolate)

>  <Synonyms> (296)
Accolate, Accoleit, Vanticon

>  <Target> (296)
LTR

>  <Form> (296)
Free Base

>  <CAS> (296)
107753-78-6

>  <URL> (296)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04212015112D

 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> (297)
383

>  <Formula> (297)
C13H18O2

>  <MolWeight> (297)
206.28082

>  <Cat> (297)
S1638

>  <Name> (297)
Ibuprofen (Advil)

>  <Synonyms> (297)
Brufen, Nurofen, Motrin 

>  <Target> (297)
COX

>  <Form> (297)
Free Base

>  <CAS> (297)
15687-27-1

>  <URL> (297)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8413    2.1000    0.0000 C   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
    4.8413    0.7000    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
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   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
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (298)
388

>  <Formula> (298)
C16H14O3

>  <MolWeight> (298)
254.28056

>  <Cat> (298)
S1645

>  <Name> (298)
Ketoprofen (Actron)

>  <Synonyms> (298)
Orudis, Oruvail 

>  <Target> (298)
COX

>  <Form> (298)
Free Base

>  <CAS> (298)
22071-15-4

>  <URL> (298)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Artesunate.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  0  0  0  0
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M  END
>  <Mol_ID> (299)
391

>  <Formula> (299)
C19H28O8

>  <MolWeight> (299)
384.42082

>  <Cat> (299)
S2265

>  <Name> (299)
Artesunate

>  <Synonyms> (299)
N/A

>  <Target> (299)
STAT

>  <Form> (299)
Free Base

>  <CAS> (299)
88495-63-0

>  <URL> (299)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/04212015112D

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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (300)
392

>  <Formula> (300)
C32H34O10

>  <MolWeight> (300)
578.60636

>  <Cat> (300)
S2812

>  <Name> (300)
AT101

>  <Synonyms> (300)
N/A

>  <Target> (300)
Bcl-2

>  <Form> (300)
Free Base

>  <CAS> (300)
866541-93-7

>  <URL> (300)
http://www.selleckchem.com/products/at101.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (301)
394

>  <Formula> (301)
C10H14N2O5

>  <MolWeight> (301)
242.22856

>  <Cat> (301)
S1651

>  <Name> (301)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (301)
N/A

>  <Target> (301)
Reverse Transcriptase

>  <Form> (301)
Free Base

>  <CAS> (301)
3424-98-4

>  <URL> (301)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 O   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
    2.4249    2.1000    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
    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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    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (302)
395

>  <Formula> (302)
C13H12O2

>  <MolWeight> (302)
200.23318

>  <Cat> (302)
S1652

>  <Name> (302)
Monobenzone (Benoquin)

>  <Synonyms> (302)
Benoquin

>  <Target> (302)
Tyrosinase

>  <Form> (302)
Free Base

>  <CAS> (302)
103-16-2

>  <URL> (302)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04212015112D

 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
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    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
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 11 12  1  0  0  0  0
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 14 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 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
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (303)
398

>  <Formula> (303)
C24H21F2NO3

>  <MolWeight> (303)
409.4252464

>  <Cat> (303)
S1655

>  <Name> (303)
Ezetimibe (Zetia)

>  <Synonyms> (303)
Zetia, Ezetrol

>  <Target> (303)
Others

>  <Form> (303)
Free Base

>  <CAS> (303)
163222-33-1

>  <URL> (303)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   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
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    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
  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
 10 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 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (304)
400

>  <Formula> (304)
C19H21N3O5

>  <MolWeight> (304)
371.38714

>  <Cat> (304)
S1662

>  <Name> (304)
Isradipine (Dynacirc)

>  <Synonyms> (304)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (304)
Calcium Channel

>  <Form> (304)
Free Base

>  <CAS> (304)
75695-93-1

>  <URL> (304)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/04212015112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (305)
404

>  <Formula> (305)
C6H13NO2

>  <MolWeight> (305)
131.17292

>  <Cat> (305)
S1671

>  <Name> (305)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (305)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <CAS> (305)
60-32-2

>  <URL> (305)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/04212015112D

 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  1  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
    3.6331    3.4951    0.0000 C   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
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (306)
405

>  <Formula> (306)
C21H32O2

>  <MolWeight> (306)
316.47758

>  <Cat> (306)
S1914

>  <Name> (306)
Pregnenolone

>  <Synonyms> (306)
N/A

>  <Target> (306)
Estrogen/progestogen Receptor

>  <Form> (306)
Free Base

>  <CAS> (306)
145-13-1

>  <URL> (306)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   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
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (307)
408

>  <Formula> (307)
C11H12Cl2N2O5

>  <MolWeight> (307)
323.12938

>  <Cat> (307)
S1677

>  <Name> (307)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (307)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (307)
Antifection

>  <Form> (307)
Free Base

>  <CAS> (307)
56-75-7

>  <URL> (307)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/04212015112D

 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> (308)
409

>  <Formula> (308)
C10H20N2S4

>  <MolWeight> (308)
296.5392

>  <Cat> (308)
S1680

>  <Name> (308)
Disulfiram (Antabuse)

>  <Synonyms> (308)
Antabuse, Antabus

>  <Target> (308)
Dehydrogenase

>  <Form> (308)
Free Base

>  <CAS> (308)
97-77-8

>  <URL> (308)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04212015112D

 11 11  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
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (309)
410

>  <Formula> (309)
C7H7NO3

>  <MolWeight> (309)
153.13538

>  <Cat> (309)
S1681

>  <Name> (309)
Mesalamine (Lialda)

>  <Synonyms> (309)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (309)
I¦ÊB/IKK

>  <Form> (309)
Free Base

>  <CAS> (309)
89-57-6

>  <URL> (309)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (310)
411

>  <Formula> (310)
C20H30BrNO3

>  <MolWeight> (310)
412.3611

>  <Cat> (310)
S1683

>  <Name> (310)
Ipratropium bromide

>  <Synonyms> (310)
Atrovent, Apovent, Aerovent

>  <Target> (310)
AChR

>  <Form> (310)
Bromide

>  <CAS> (310)
22254-24-6

>  <URL> (310)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04212015112D

 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> (311)
417

>  <Formula> (311)
C9H11F2N3O4

>  <MolWeight> (311)
263.1981464

>  <Cat> (311)
S1714

>  <Name> (311)
Gemcitabine (Gemzar)

>  <Synonyms> (311)
Gemzar

>  <Target> (311)
Autophagy,DNA/RNA Synthesis

>  <Form> (311)
Free Base

>  <CAS> (311)
95058-81-4 

>  <URL> (311)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04212015112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (312)
418

>  <Formula> (312)
C15H12N2O

>  <MolWeight> (312)
236.26858

>  <Cat> (312)
S1693

>  <Name> (312)
Carbamazepine (Carbatrol)

>  <Synonyms> (312)
Equetro, Tegretol, Biston 

>  <Target> (312)
Autophagy,Sodium Channel

>  <Form> (312)
Free Base

>  <CAS> (312)
298-46-4

>  <URL> (312)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/04212015112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (313)
421

>  <Formula> (313)
C10H12N4O3

>  <MolWeight> (313)
236.22728

>  <Cat> (313)
S1702

>  <Name> (313)
Didanosine (Videx)

>  <Synonyms> (313)
Videx EC 

>  <Target> (313)
NULL

>  <Form> (313)
Free Base

>  <CAS> (313)
69655-05-6

>  <URL> (313)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04212015112D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (314)
422

>  <Formula> (314)
C16H31NaO4

>  <MolWeight> (314)
310.40471

>  <Cat> (314)
S1703

>  <Name> (314)
Divalproex sodium

>  <Synonyms> (314)
Depakote, Epival

>  <Target> (314)
HDAC

>  <Form> (314)
Sodium Salt

>  <CAS> (314)
76584-70-8

>  <URL> (314)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/04212015112D

 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> (315)
423

>  <Formula> (315)
C21H30O2

>  <MolWeight> (315)
314.4617

>  <Cat> (315)
S1705

>  <Name> (315)
Progesterone (Prometrium)

>  <Synonyms> (315)
Prometrium, Agolutin, Corlutin

>  <Target> (315)
Estrogen/progestogen Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
57-83-0

>  <URL> (315)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (316)
424

>  <Formula> (316)
C8H11N3O3S

>  <MolWeight> (316)
229.25624

>  <Cat> (316)
S1706

>  <Name> (316)
Lamivudine (Epivir)

>  <Synonyms> (316)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (316)
Reverse Transcriptase

>  <Form> (316)
Free Base

>  <CAS> (316)
134678-17-4

>  <URL> (316)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    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  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (317)
426

>  <Formula> (317)
C21H15N3O4

>  <MolWeight> (317)
373.3615

>  <Cat> (317)
S1712

>  <Name> (317)
Deferasirox (Exjade)

>  <Synonyms> (317)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (317)
P450 (e.g. CYP17)

>  <Form> (317)
Free Base

>  <CAS> (317)
201530-41-8

>  <URL> (317)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/04212015112D

 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
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   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
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   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.0688   11.1495    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
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 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
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 27 23  2  0  0  0  0
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 28 30  1  0  0  0  0
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 24 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (318)
427

>  <Formula> (318)
C30H28FN7O3

>  <MolWeight> (318)
553.5868232

>  <Cat> (318)
S2634

>  <Name> (318)
DCC-2036 (Rebastinib)

>  <Synonyms> (318)
N/A 

>  <Target> (318)
Bcr-Abl

>  <Form> (318)
Free Base

>  <CAS> (318)
1020172-07-9

>  <URL> (318)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/04212015112D

 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
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    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
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    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (319)
428

>  <Formula> (319)
C15H13N3O4S

>  <MolWeight> (319)
331.34642

>  <Cat> (319)
S1713

>  <Name> (319)
Piroxicam (Feldene)

>  <Synonyms> (319)
Roxam

>  <Target> (319)
COX 

>  <Form> (319)
Free Base

>  <CAS> (319)
36322-90-4

>  <URL> (319)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/04212015112D

 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
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   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> (320)
431

>  <Formula> (320)
C20H32N5O8P

>  <MolWeight> (320)
501.470541

>  <Cat> (320)
S1718

>  <Name> (320)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (320)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (320)
Reverse Transcriptase

>  <Form> (320)
Free Base

>  <CAS> (320)
142340-99-6

>  <URL> (320)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (321)
432

>  <Formula> (321)
C9H13N3O3

>  <MolWeight> (321)
211.21782

>  <Cat> (321)
S1719

>  <Name> (321)
Zalcitabine

>  <Synonyms> (321)
Hivid, Dideoxycytidine 

>  <Target> (321)
Reverse Transcriptase

>  <Form> (321)
Free Base

>  <CAS> (321)
7481-89-2

>  <URL> (321)
http://www.selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/04212015112D

 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> (322)
433

>  <Formula> (322)
C9H7N7O2S

>  <MolWeight> (322)
277.26258

>  <Cat> (322)
S1721

>  <Name> (322)
Azathioprine (Azasan, Imuran)

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

>  <Target> (322)
Rho

>  <Form> (322)
Free Base

>  <CAS> (322)
446-86-6

>  <URL> (322)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04212015112D

 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> (323)
434

>  <Formula> (323)
C19H16ClNO4

>  <MolWeight> (323)
357.78764

>  <Cat> (323)
S1723

>  <Name> (323)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (323)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (323)
COX

>  <Form> (323)
Free Base

>  <CAS> (323)
53-86-1

>  <URL> (323)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04212015112D

 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> (324)
439

>  <Formula> (324)
C14H13N3O4S2

>  <MolWeight> (324)
351.40072

>  <Cat> (324)
S1734

>  <Name> (324)
Meloxicam (Mobic)

>  <Synonyms> (324)
Metacam, Parocin 

>  <Target> (324)
COX

>  <Form> (324)
Free Base

>  <CAS> (324)
71125-38-7

>  <URL> (324)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04212015112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   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  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    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
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (325)
441

>  <Formula> (325)
C11H15NO5

>  <MolWeight> (325)
241.2405

>  <Cat> (325)
S1736

>  <Name> (325)
Methocarbamol (Robaxin)

>  <Synonyms> (325)
Robaxin

>  <Target> (325)
Carbonic Anhydrase

>  <Form> (325)
Free Base

>  <CAS> (325)
532-03-6

>  <URL> (325)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04212015112D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    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  1  0  0  0  0
  7  9  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 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
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (326)
442

>  <Formula> (326)
C33H30N4O2

>  <MolWeight> (326)
514.6169

>  <Cat> (326)
S1738

>  <Name> (326)
Telmisartan (Micardis)

>  <Synonyms> (326)
Targit

>  <Target> (326)
RAAS

>  <Form> (326)
Free Base

>  <CAS> (326)
144701-48-4

>  <URL> (326)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04212015112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    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  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  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
M  END
>  <Mol_ID> (327)
443

>  <Formula> (327)
C10H7N3S

>  <MolWeight> (327)
201.24768

>  <Cat> (327)
S1739

>  <Name> (327)
Thiabendazole

>  <Synonyms> (327)
Mintezol, Equizole

>  <Target> (327)
P450 (e.g. CYP17)

>  <Form> (327)
Free Base

>  <CAS> (327)
148-79-8

>  <URL> (327)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/04212015112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (328)
445

>  <Formula> (328)
C15H14N4O

>  <MolWeight> (328)
266.29786

>  <Cat> (328)
S1742

>  <Name> (328)
Nevirapine (Viramune)

>  <Synonyms> (328)
Viramune, BI-RG 587

>  <Target> (328)
Reverse Transcriptase

>  <Form> (328)
Free Base

>  <CAS> (328)
129618-40-2

>  <URL> (328)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    4.8497    0.7000    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
    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
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    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
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    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
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (329)
447

>  <Formula> (329)
C22H31NO3

>  <MolWeight> (329)
357.48644

>  <Cat> (329)
S1754

>  <Name> (329)
Oxybutynin (Ditropan)

>  <Synonyms> (329)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (329)
AChR

>  <Form> (329)
Free Base

>  <CAS> (329)
5633-20-5

>  <URL> (329)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04212015112D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (330)
448

>  <Formula> (330)
C50H46CaF2N2O8

>  <MolWeight> (330)
880.9836464

>  <Cat> (330)
S1759

>  <Name> (330)
Pitavastatin calcium (Livalo)

>  <Synonyms> (330)
Livalo

>  <Target> (330)
HMG-CoA Reductase

>  <Form> (330)
Calcium salt

>  <CAS> (330)
147526-32-7

>  <URL> (330)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04212015112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
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M  END
>  <Mol_ID> (331)
455

>  <Formula> (331)
C5H5N5S

>  <MolWeight> (331)
167.1917

>  <Cat> (331)
S1774

>  <Name> (331)
Thioguanine

>  <Synonyms> (331)
6-Thioguanine

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <CAS> (331)
154-42-7

>  <URL> (331)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (332)
459

>  <Formula> (332)
C8H12N4O5

>  <MolWeight> (332)
244.20468

>  <Cat> (332)
S1782

>  <Name> (332)
Azacitidine (Vidaza)

>  <Synonyms> (332)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (332)
DNA/RNA Synthesis

>  <Form> (332)
Free Base

>  <CAS> (332)
320-67-2

>  <URL> (332)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
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 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (333)
460

>  <Formula> (333)
C10H13N5O4

>  <MolWeight> (333)
267.24132

>  <Cat> (333)
S1784

>  <Name> (333)
Vidarabine (Vira-A)

>  <Synonyms> (333)
Vira-A

>  <Target> (333)
5-alpha Reductase 

>  <Form> (333)
Free Base

>  <CAS> (333)
5536-17-4

>  <URL> (333)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04212015112D

 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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   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (334)
461

>  <Formula> (334)
C32H32O13S

>  <MolWeight> (334)
656.65368

>  <Cat> (334)
S1787

>  <Name> (334)
Teniposide (Vumon)

>  <Synonyms> (334)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (334)
Topoisomerase

>  <Form> (334)
Free Base

>  <CAS> (334)
29767-20-2

>  <URL> (334)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04212015112D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  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  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  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
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (335)
462

>  <Formula> (335)
C43H51N3O11

>  <MolWeight> (335)
785.87854

>  <Cat> (335)
S1790

>  <Name> (335)
Rifaximin (Xifaxan)

>  <Synonyms> (335)
Rifacol, Fatroximin

>  <Target> (335)
DNA/RNA Synthesis

>  <Form> (335)
Free Base

>  <CAS> (335)
80621-81-4

>  <URL> (335)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04212015112D

 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
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   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
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   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    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  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 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (336)
463

>  <Formula> (336)
C25H38O5

>  <MolWeight> (336)
418.56622

>  <Cat> (336)
S1792

>  <Name> (336)
Simvastatin (Zocor)

>  <Synonyms> (336)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (336)
HMG-CoA Reductase

>  <Form> (336)
Free Base

>  <CAS> (336)
79902-63-9

>  <URL> (336)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/04212015112D

 30 32  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
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    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (337)
464

>  <Formula> (337)
C23H32N2O5

>  <MolWeight> (337)
416.51058

>  <Cat> (337)
S1793

>  <Name> (337)
Ramipril (Altace)

>  <Synonyms> (337)
Tritace

>  <Target> (337)
RAAS

>  <Form> (337)
Free Base

>  <CAS> (337)
87333-19-5

>  <URL> (337)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/04212015112D

 31 33  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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  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
 20 24  1  0  0  0  0
 23 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 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (338)
466

>  <Formula> (338)
C24H33N3O4

>  <MolWeight> (338)
427.53652

>  <Cat> (338)
S1799

>  <Name> (338)
Ranolazine (Ranexa)

>  <Synonyms> (338)
Ranexa

>  <Target> (338)
Calcium Channel

>  <Form> (338)
Free Base

>  <CAS> (338)
95635-55-5

>  <URL> (338)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/04212015112D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  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  3  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  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
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (339)
467

>  <Formula> (339)
C13H23ClN4O3S

>  <MolWeight> (339)
350.86472

>  <Cat> (339)
S1801

>  <Name> (339)
Ranitidine Hydrochloride

>  <Synonyms> (339)
AH19065

>  <Target> (339)
Histamine Receptor antagonist

>  <Form> (339)
Hydrochloride

>  <CAS> (339)
66357-59-3

>  <URL> (339)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    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
    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
    4.8371    0.0000    0.0000 N   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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    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
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    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  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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 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
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (340)
470

>  <Formula> (340)
C17H18N2O6

>  <MolWeight> (340)
346.33462

>  <Cat> (340)
S1808

>  <Name> (340)
Nifedipine (Adalat)

>  <Synonyms> (340)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (340)
Calcium Channel

>  <Form> (340)
Free Base

>  <CAS> (340)
21829-25-4

>  <URL> (340)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/04212015112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    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
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (341)
471

>  <Formula> (341)
C6H9Cl2N7O

>  <MolWeight> (341)
266.08796

>  <Cat> (341)
S1811

>  <Name> (341)
Amiloride HCl

>  <Synonyms> (341)
N/A

>  <Target> (341)
Sodium Channel,Calcium Channel

>  <Form> (341)
Hydrochloride

>  <CAS> (341)
2016-88-8

>  <URL> (341)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CTEP.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657    4.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    2.2075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.6401    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
  1  8  1  0  0  0  0
  8  9  3  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 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (342)
473

>  <Formula> (342)
C19H13ClF3N3O

>  <MolWeight> (342)
391.7742296

>  <Cat> (342)
S2861

>  <Name> (342)
CTEP (RO4956371)

>  <Synonyms> (342)
N/A

>  <Target> (342)
GluR

>  <Form> (342)
Free Base

>  <CAS> (342)
871362-31-1

>  <URL> (342)
http://www.selleckchem.com/products/ctep.html

$$$$
Amlodipine besylate.cdx
csChFnd80/04212015112D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 O   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
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   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    2.7951    0.0000 C   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
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 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
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 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
 23 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (343)
474

>  <Formula> (343)
C26H31ClN2O8S

>  <MolWeight> (343)
567.05094

>  <Cat> (343)
S1813

>  <Name> (343)
Amlodipine besylate (Norvasc)

>  <Synonyms> (343)
N/A

>  <Target> (343)
Calcium Channel

>  <Form> (343)
Besylate

>  <CAS> (343)
111470-99-6

>  <URL> (343)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
cimetidine.cdx
csChFnd80/04212015112D

 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
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (344)
478

>  <Formula> (344)
C10H16N6S

>  <MolWeight> (344)
252.33924

>  <Cat> (344)
S1845

>  <Name> (344)
Cimetidine (Tagamet)

>  <Synonyms> (344)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (344)
NULL

>  <Form> (344)
Free Base

>  <CAS> (344)
51481-61-9

>  <URL> (344)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    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
  2  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
 12 11  1  1  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
  8 17  1  1  0  0  0
  8 18  1  6  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
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (345)
479

>  <Formula> (345)
C25H30ClNO5

>  <MolWeight> (345)
459.9624

>  <Cat> (345)
S1847

>  <Name> (345)
Clemastine Fumarate

>  <Synonyms> (345)
Tavist, Agasten 

>  <Target> (345)
Histamine Receptor

>  <Form> (345)
Fumarate

>  <CAS> (345)
14976-57-9

>  <URL> (345)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Methylthiouracil.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (346)
481

>  <Formula> (346)
C5H6N2OS

>  <MolWeight> (346)
142.17894

>  <Cat> (346)
S3138

>  <Name> (346)
Methylthiouracil

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
20547

>  <URL> (346)
http://www.selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   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
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (347)
482

>  <Formula> (347)
C6H7N3O

>  <MolWeight> (347)
137.13928

>  <Cat> (347)
S1937

>  <Name> (347)
Isoniazid (Tubizid)

>  <Synonyms> (347)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (347)
Angiogenesis

>  <Form> (347)
Free Base

>  <CAS> (347)
54-85-3

>  <URL> (347)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 13  7  1  0  0  0  0
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (348)
483

>  <Formula> (348)
C18H20FN3O4

>  <MolWeight> (348)
361.3675032

>  <Cat> (348)
S1940

>  <Name> (348)
Levofloxacin (Levaquin)

>  <Synonyms> (348)
Fluoroquinolone

>  <Target> (348)
Topoisomerase

>  <Form> (348)
Free Base

>  <CAS> (348)
100986-85-4

>  <URL> (348)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/04212015112D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (349)
484

>  <Formula> (349)
C24H32N2O9

>  <MolWeight> (349)
492.51888

>  <Cat> (349)
S1941

>  <Name> (349)
Enalapril maleate (Vasotec)

>  <Synonyms> (349)
Glioten, Renitec 

>  <Target> (349)
Opioid Receptor

>  <Form> (349)
Maleate

>  <CAS> (349)
76095-16-4

>  <URL> (349)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04212015112D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (350)
485

>  <Formula> (350)
C11H8O2

>  <MolWeight> (350)
172.18002

>  <Cat> (350)
S1949

>  <Name> (350)
Menadione

>  <Synonyms> (350)
Vitamin K3

>  <Target> (350)
DNA/RNA Synthesis,phosphatase

>  <Form> (350)
Free Base

>  <CAS> (350)
58-27-5

>  <URL> (350)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/04212015112D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    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
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  8  2  0  0  0  0
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M  END
>  <Mol_ID> (351)
486

>  <Formula> (351)
C4H12ClN5

>  <MolWeight> (351)
165.62458

>  <Cat> (351)
S1950

>  <Name> (351)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (351)
Glucophage, Riomet, Diabex

>  <Target> (351)
Others

>  <Form> (351)
Hydrochloride

>  <CAS> (351)
1115-70-4

>  <URL> (351)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04212015112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 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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 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
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M  END
>  <Mol_ID> (352)
487

>  <Formula> (352)
C12H8O4

>  <MolWeight> (352)
216.18952

>  <Cat> (352)
S1952

>  <Name> (352)
Methoxsalen (Oxsoralen)

>  <Synonyms> (352)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (352)
P450 (e.g. CYP17)

>  <Form> (352)
Free Base

>  <CAS> (352)
298-81-7

>  <URL> (352)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04212015112D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 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> (353)
492

>  <Formula> (353)
C32H37NO8

>  <MolWeight> (353)
563.63808

>  <Cat> (353)
S1972

>  <Name> (353)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (353)
Istubal

>  <Target> (353)
Estrogen/progestogen Receptor

>  <Form> (353)
Citrate

>  <CAS> (353)
54965-24-1

>  <URL> (353)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    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
  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
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
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 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (354)
493

>  <Formula> (354)
C22H26N4O3

>  <MolWeight> (354)
394.46684

>  <Cat> (354)
S2222

>  <Name> (354)
PF 3716556

>  <Synonyms> (354)
N/A 

>  <Target> (354)
ATPase, Proton Pump

>  <Form> (354)
Free Base

>  <CAS> (354)
928774-43-0

>  <URL> (354)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 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
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (355)
494

>  <Formula> (355)
C18H24BrNO4

>  <MolWeight> (355)
398.29146

>  <Cat> (355)
S1978

>  <Name> (355)
Methscopolamine (Pamine)

>  <Synonyms> (355)
N/A 

>  <Target> (355)
AChR

>  <Form> (355)
quaternary-N bromide salt

>  <CAS> (355)
155-41-9

>  <URL> (355)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/04212015112D

 11 11  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
    4.8371    0.0000    0.0000 N   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
    6.0496    2.1000    0.0000 N   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
    2.4165    0.0024    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
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (356)
495

>  <Formula> (356)
C7H10N2OS

>  <MolWeight> (356)
170.2321

>  <Cat> (356)
S1988

>  <Name> (356)
Propylthiouracil

>  <Synonyms> (356)
6-n-Propylthiouracil

>  <Target> (356)
Others

>  <Form> (356)
Free Base

>  <CAS> (356)
51-52-5

>  <URL> (356)
http://www.selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  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 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 19  1  0  0  0  0
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 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (357)
496

>  <Formula> (357)
C23H23ClFNO5

>  <MolWeight> (357)
447.8838232

>  <Cat> (357)
S2001

>  <Name> (357)
Elvitegravir (GS-9137)

>  <Synonyms> (357)
N/A 

>  <Target> (357)
Integrase 

>  <Form> (357)
Free Base

>  <CAS> (357)
697761-98-1

>  <URL> (357)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/04212015112D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (358)
497

>  <Formula> (358)
C29H41F2N5O

>  <MolWeight> (358)
513.6655464

>  <Cat> (358)
S2003

>  <Name> (358)
Maraviroc

>  <Synonyms> (358)
UK-427857, Celsentri 

>  <Target> (358)
CCR5 

>  <Form> (358)
Free Base

>  <CAS> (358)
376348-65-1

>  <URL> (358)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/04212015112D

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   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (359)
498

>  <Formula> (359)
C20H21FN6O5

>  <MolWeight> (359)
444.4163432

>  <Cat> (359)
S2005

>  <Name> (359)
Raltegravir (MK-0518)

>  <Synonyms> (359)
Isentress 

>  <Target> (359)
Integrase

>  <Form> (359)
Free Base

>  <CAS> (359)
518048-05-0

>  <URL> (359)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (360)
499

>  <Formula> (360)
C12H13ClN4

>  <MolWeight> (360)
248.71142

>  <Cat> (360)
S2006

>  <Name> (360)
Pyrimethamine

>  <Synonyms> (360)
Daraprim

>  <Target> (360)
NULL

>  <Form> (360)
Free Base

>  <CAS> (360)
58-14-0

>  <URL> (360)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    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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M  END
>  <Mol_ID> (361)
500

>  <Formula> (361)
C20H17FO3S

>  <MolWeight> (361)
356.4105832

>  <Cat> (361)
S2007

>  <Name> (361)
Sulindac (Clinoril)

>  <Synonyms> (361)
Clinoril, Aflodac, Sulreuma

>  <Target> (361)
NULL

>  <Form> (361)
Free Base

>  <CAS> (361)
38194-50-2

>  <URL> (361)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Tanshinone I.cdx
csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (362)
508

>  <Formula> (362)
C18H12O3

>  <MolWeight> (362)
276.28608

>  <Cat> (362)
S2364

>  <Name> (362)
Tanshinone I

>  <Synonyms> (362)
N/A

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
568-73-0

>  <URL> (362)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    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> (363)
509

>  <Formula> (363)
C19H18O3

>  <MolWeight> (363)
294.34442

>  <Cat> (363)
S2365

>  <Name> (363)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (363)
Tanshinone B, Tanshinone II

>  <Target> (363)
Lipase

>  <Form> (363)
Free Base

>  <CAS> (363)
568-72-9

>  <URL> (363)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    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
    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
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    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
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 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
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (364)
510

>  <Formula> (364)
C20H26ClNO4

>  <MolWeight> (364)
379.87774

>  <Cat> (364)
S2367

>  <Name> (364)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (364)
N/A

>  <Target> (364)
Hydroxylase

>  <Form> (364)
Hydrochloride

>  <CAS> (364)
1654280

>  <URL> (364)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Ursolic acid.cdx
csChFnd80/04212015112D

 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> (365)
512

>  <Formula> (365)
C30H48O3

>  <MolWeight> (365)
456.70032

>  <Cat> (365)
S2370

>  <Name> (365)
Ursolic acid (Malol)

>  <Synonyms> (365)
Malol, Prunol, Urson

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
77-52-1

>  <URL> (365)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Aloin.cdx
csChFnd80/04212015112D

 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> (366)
517

>  <Formula> (366)
C21H22O9

>  <MolWeight> (366)
418.39398

>  <Cat> (366)
S2375

>  <Name> (366)
Aloin (Barbaloin)

>  <Synonyms> (366)
Barbaloin

>  <Target> (366)
Tyrosinase

>  <Form> (366)
Free Base

>  <CAS> (366)
1415-73-2 

>  <URL> (366)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/04212015112D

 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> (367)
519

>  <Formula> (367)
C16H12O5

>  <MolWeight> (367)
284.26348

>  <Cat> (367)
S2377

>  <Name> (367)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (367)
4-Methylgenistein

>  <Target> (367)
FAAH

>  <Form> (367)
Free Base

>  <CAS> (367)
491-80-5

>  <URL> (367)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  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  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 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
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (368)
520

>  <Formula> (368)
C21H30BrNO4

>  <MolWeight> (368)
440.3712

>  <Cat> (368)
S2378

>  <Name> (368)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (368)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (368)
Others

>  <Form> (368)
Bromide

>  <CAS> (368)
149-64-4

>  <URL> (368)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/04212015112D

 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
    7.2704    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   16.9699   12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.2704   11.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    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
    6.1074    2.0620    0.0000 O   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
   20.1142    9.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7025    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
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  6  1  1  0  0  0  0
  8  7  1  1  0  0  0
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  9 10  1  6  0  0  0
 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 17 15  1  1  0  0  0
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 21 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 32  1  0  0  0  0
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 39 40  1  0  0  0  0
 34 40  1  1  0  0  0
 38 41  1  1  0  0  0
 27 42  1  1  0  0  0
 24 43  1  1  0  0  0
 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  1  0  0  0
 55 59  1  1  0  0  0
 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
 12 63  1  6  0  0  0
 25 64  1  6  0  0  0
 26 65  1  6  0  0  0
 35 66  1  6  0  0  0
 32 67  1  6  0  0  0
 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (369)
521

>  <Formula> (369)
C45H72O16

>  <MolWeight> (369)
869.04358

>  <Cat> (369)
S2379

>  <Name> (369)
Dioscin (Collettiside III)

>  <Synonyms> (369)
Collettiside III, CCRIS 4123 

>  <Target> (369)
Others

>  <Form> (369)
Free Base

>  <CAS> (369)
19057-60-4 

>  <URL> (369)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/04212015112D

 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
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 10  5  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (370)
522

>  <Formula> (370)
C16H12O6

>  <MolWeight> (370)
300.26288

>  <Cat> (370)
S2380

>  <Name> (370)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (370)
Luteolin 4-methyl ether

>  <Target> (370)
P450 (e.g. CYP17)

>  <Form> (370)
Free Base

>  <CAS> (370)
520-34-3

>  <URL> (370)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Indirubin.cdx
csChFnd80/04212015112D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (371)
527

>  <Formula> (371)
C16H10N2O2

>  <MolWeight> (371)
262.2628

>  <Cat> (371)
S2386

>  <Name> (371)
Indirubin

>  <Synonyms> (371)
N/A

>  <Target> (371)
GSK-3

>  <Form> (371)
Free Base

>  <CAS> (371)
479-41-4 

>  <URL> (371)
http://www.selleckchem.com/products/Indirubin.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (372)
530

>  <Formula> (372)
C27H34O14

>  <MolWeight> (372)
582.55046

>  <Cat> (372)
S2389

>  <Name> (372)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (372)
Naringin DC

>  <Target> (372)
Phospholipase (e.g. PLA)

>  <Form> (372)
Free Base

>  <CAS> (372)
18916-17-1

>  <URL> (372)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/04212015112D

 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
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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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M  END
>  <Mol_ID> (373)
531

>  <Formula> (373)
C20H22O8

>  <MolWeight> (373)
390.38388

>  <Cat> (373)
S2390

>  <Name> (373)
Polydatin(Piceid)

>  <Synonyms> (373)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (373)
Phospholipase (e.g. PLA)

>  <Form> (373)
Free Base

>  <CAS> (373)
65914-17-2

>  <URL> (373)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/04212015112D

 48 47  0  0  0  0  0  0  0  0999 V2000
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 26 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 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
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (374)
532

>  <Formula> (374)
C34H56N2O12

>  <MolWeight> (374)
684.81464

>  <Cat> (374)
S1856

>  <Name> (374)
Metoprolol tartrate

>  <Synonyms> (374)
N/A

>  <Target> (374)
Adrenergic Receptor

>  <Form> (374)
Tartrate

>  <CAS> (374)
392-17-7

>  <URL> (374)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/04212015112D

 21 22  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
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    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (375)
533

>  <Formula> (375)
C13H12N2O5S

>  <MolWeight> (375)
308.30978

>  <Cat> (375)
S2040

>  <Name> (375)
Nimesulide

>  <Synonyms> (375)
N/A

>  <Target> (375)
COX

>  <Form> (375)
Free Base

>  <CAS> (375)
51803-78-2

>  <URL> (375)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/04212015112D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 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  1  1  0  0  0  0
  4 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  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (376)
535

>  <Formula> (376)
C24H31NO8

>  <MolWeight> (376)
461.50484

>  <Cat> (376)
S2054

>  <Name> (376)
Orphenadrine citrate (Norflex)

>  <Synonyms> (376)
N/A 

>  <Target> (376)
AChR

>  <Form> (376)
Citrate

>  <CAS> (376)
4682-36-4

>  <URL> (376)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  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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  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  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (377)
537

>  <Formula> (377)
C19H21ClN2O3S

>  <MolWeight> (377)
392.89964

>  <Cat> (377)
S2046

>  <Name> (377)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (377)
N/A 

>  <Target> (377)
P450 (e.g. CYP17)

>  <Form> (377)
Hydrochloride

>  <CAS> (377)
112529-15-4

>  <URL> (377)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
AMG 458.cdx
csChFnd80/04212015112D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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913376-83-7 

>  <URL> (378)
http://www.selleckchem.com/products/amg458.html

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N/A 

>  <Target> (379)
CETP

>  <Form> (379)
Free Base

>  <CAS> (379)
875446-37-0

>  <URL> (379)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

$$$$
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C29H27N7O4S

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HER2 Inhibitor 1

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N/A

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HER2, EGFR

>  <Form> (380)
Free Base

>  <CAS> (380)
937265-83-3

>  <URL> (380)
http://www.selleckchem.com/products/arry-380.html

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PHA-848125.cdx
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802539-81-7

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http://www.selleckchem.com/products/pha-848125.html

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M  END
>  <Mol_ID> (386)
553

>  <Formula> (386)
C29H26ClFN4O4S

>  <MolWeight> (386)
581.0575432

>  <Cat> (386)
S2111

>  <Name> (386)
Lapatinib

>  <Synonyms> (386)
N/A

>  <Target> (386)
EGFR, HER2

>  <Form> (386)
Free Base

>  <CAS> (386)
231277-92-2

>  <URL> (386)
http://www.selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (387)
554

>  <Formula> (387)
C17H16BrFN6O4

>  <MolWeight> (387)
467.2491432

>  <Cat> (387)
S1158

>  <Name> (387)
MK-8245

>  <Synonyms> (387)
N/A

>  <Target> (387)
Dehydrogenase

>  <Form> (387)
Free Base

>  <CAS> (387)
1030612-90-8

>  <URL> (387)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (388)
555

>  <Formula> (388)
C32H29F3N6O6

>  <MolWeight> (388)
650.6044696

>  <Cat> (388)
S2749

>  <Name> (388)
NVP-BGT226

>  <Synonyms> (388)
N/A 

>  <Target> (388)
PI3K, mTOR

>  <Form> (388)
Maleate

>  <CAS> (388)
1245537-68-1

>  <URL> (388)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (389)
557

>  <Formula> (389)
C25H21N7O3

>  <MolWeight> (389)
467.47934

>  <Cat> (389)
S1219

>  <Name> (389)
YM201636

>  <Synonyms> (389)
N/A

>  <Target> (389)
PI3K 

>  <Form> (389)
Free Base

>  <CAS> (389)
371942-69-7

>  <URL> (389)
http://www.selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (390)
559

>  <Formula> (390)
C25H30ClI2NO3

>  <MolWeight> (390)
681.77254

>  <Cat> (390)
S1979

>  <Name> (390)
Amiodarone HCl

>  <Synonyms> (390)
N/A

>  <Target> (390)
Potassium Channel

>  <Form> (390)
Hydrochloride

>  <CAS> (390)
19774-82-4

>  <URL> (390)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 11  5  1  0  0  0  0
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 16  7  1  0  0  0  0
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M  END
>  <Mol_ID> (391)
560

>  <Formula> (391)
C18H24FN3O6S

>  <MolWeight> (391)
429.4630632

>  <Cat> (391)
S1855

>  <Name> (391)
Pefloxacin mesylate

>  <Synonyms> (391)
N/A

>  <Target> (391)
Antifection

>  <Form> (391)
Mesylate

>  <CAS> (391)
70458-95-6

>  <URL> (391)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/04212015112D

 41 43  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (392)
561

>  <Formula> (392)
C30H42N2O9

>  <MolWeight> (392)
574.66248

>  <Cat> (392)
S2685

>  <Name> (392)
KW-2478

>  <Synonyms> (392)
N/A

>  <Target> (392)
HSP

>  <Form> (392)
Free Base

>  <CAS> (392)
819812-04-9

>  <URL> (392)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/04212015112D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (393)
562

>  <Formula> (393)
C6H7N5

>  <MolWeight> (393)
149.15328

>  <Cat> (393)
S2767

>  <Name> (393)
3-Methyladenine (3-MA)

>  <Synonyms> (393)
3-MA

>  <Target> (393)
PI3K

>  <Form> (393)
Free Base

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5142-23-4

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TRPV

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Free Base

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501951-42-4

>  <URL> (402)
http://www.selleckchem.com/products/sb705498.html

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C24H25FO5S

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Canagliflozin

>  <Synonyms> (403)
N/A

>  <Target> (403)
SGLT 

>  <Form> (403)
Free Base

>  <CAS> (403)
842133-18-0

>  <URL> (403)
http://www.selleckchem.com/products/canagliflozin.html

$$$$
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csChFnd80/04212015112D

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573

>  <Formula> (404)
C23H24N8O4S

>  <MolWeight> (404)
508.55286

>  <Cat> (404)
S2759

>  <Name> (404)
CUDC-907

>  <Synonyms> (404)
N/A

>  <Target> (404)
HDAC, PI3K

>  <Form> (404)
Free Base

>  <CAS> (404)
1339928-25-4

>  <URL> (404)
http://www.selleckchem.com/products/cudc-907.html

$$$$

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>  <Mol_ID> (405)
574

>  <Formula> (405)
C27H33FN6O7

>  <MolWeight> (405)
572.5853232

>  <Cat> (405)
S2769

>  <Name> (405)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (405)
CHIR-258 Dilactic acid 

>  <Target> (405)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (405)
Dilactic Acid 

>  <CAS> (405)
852433-84-2

>  <URL> (405)
http://www.selleckchem.com/products/dovitinib.html

$$$$
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>  <Mol_ID> (410)
579

>  <Formula> (410)
C24H25N5O5S

>  <MolWeight> (410)
495.5508

>  <Cat> (410)
S2774

>  <Name> (410)
MK-2461

>  <Synonyms> (410)
N/A 

>  <Target> (410)
c-Met, FGFR, PDGFR

>  <Form> (410)
Free Base

>  <CAS> (410)
917879-39-1

>  <URL> (410)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (411)
580

>  <Formula> (411)
C14H11N3O3S

>  <MolWeight> (411)
301.32044

>  <Cat> (411)
S2775

>  <Name> (411)
Nocodazole

>  <Synonyms> (411)
N/A 

>  <Target> (411)
Microtubule Associated

>  <Form> (411)
Free Base

>  <CAS> (411)
31430-18-9

>  <URL> (411)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (412)
581

>  <Formula> (412)
C22H28O2S2

>  <MolWeight> (412)
388.58652

>  <Cat> (412)
S2776

>  <Name> (412)
CPI-613

>  <Synonyms> (412)
N/A

>  <Target> (412)
Dehydrogenase 

>  <Form> (412)
Free Base

>  <CAS> (412)
95809-78-2

>  <URL> (412)
http://www.selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (413)
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>  <Formula> (413)
C20H25ClN4O3S

>  <MolWeight> (413)
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S2777

>  <Name> (413)
PF-5274857

>  <Synonyms> (413)
N/A 

>  <Target> (413)
Smoothened 

>  <Form> (413)
Free Base

>  <CAS> (413)
1373615-35-0

>  <URL> (413)
http://www.selleckchem.com/products/pf-5274857.html

$$$$
M344.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (414)
584

>  <Formula> (414)
C16H25N3O3

>  <MolWeight> (414)
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>  <Cat> (414)
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>  <Name> (414)
M344

>  <Synonyms> (414)
N/A 

>  <Target> (414)
HDAC

>  <Form> (414)
Free Base

>  <CAS> (414)
251456-60-7 

>  <URL> (414)
http://www.selleckchem.com/products/m344.html

$$$$
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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (419)
591

>  <Formula> (419)
C20H24N4O4

>  <MolWeight> (419)
384.42896

>  <Cat> (419)
S2790

>  <Name> (419)
Istradefylline (KW-6002)

>  <Synonyms> (419)
N/A

>  <Target> (419)
Adenosine Receptor

>  <Form> (419)
Free Base

>  <CAS> (419)
155270-99-8

>  <URL> (419)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (420)
592

>  <Formula> (420)
C26H25F9N2O4

>  <MolWeight> (420)
600.4733288

>  <Cat> (420)
S2792

>  <Name> (420)
Torcetrapib (CP-529414)

>  <Synonyms> (420)
N/A 

>  <Target> (420)
CETP

>  <Form> (420)
Free Base

>  <CAS> (420)
262352-17-0

>  <URL> (420)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
Rimonabant.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (421)
595

>  <Formula> (421)
C22H21Cl3N4O

>  <MolWeight> (421)
463.78734

>  <Cat> (421)
S3021

>  <Name> (421)
Rimonabant (SR141716)

>  <Synonyms> (421)
N/A 

>  <Target> (421)
Cannabinoid Receptor 

>  <Form> (421)
Free Base

>  <CAS> (421)
168273-06-1

>  <URL> (421)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/04212015112D

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XRP-6258 

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Microtubule Associated

>  <Form> (422)
Free Base

>  <CAS> (422)
183133-96-2

>  <URL> (422)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

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Bufexamac.cdx
csChFnd80/04212015112D

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Bufexamac

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N/A 

>  <Target> (423)
HDAC 

>  <Form> (423)
Free Base

>  <CAS> (423)
2438-72-4

>  <URL> (423)
http://www.selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/04212015112D

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Lamotrigine

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N/A 

>  <Target> (424)
Sodium Channel 

>  <Form> (424)
Free Base

>  <CAS> (424)
84057-84-1

>  <URL> (424)
http://www.selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/04212015112D

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599

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C7H7FO2S

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PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (425)
N/A 

>  <Target> (425)
Serine Protease,Cysteine Protease

>  <Form> (425)
Free Base

>  <CAS> (425)
329-98-6

>  <URL> (425)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/04212015112D

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C14H12O4

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244.24268

>  <Cat> (426)
S3026

>  <Name> (426)
Piceatannol

>  <Synonyms> (426)
N/A 

>  <Target> (426)
Others

>  <Form> (426)
Free Base

>  <CAS> (426)
10083-24-6

>  <URL> (426)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/04212015112D

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601

>  <Formula> (427)
C25H22N6O2

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>  <Cat> (427)
S2791

>  <Name> (427)
Sotrastaurin (AEB071)

>  <Synonyms> (427)
N/A 

>  <Target> (427)
PKC 

>  <Form> (427)
Free Base

>  <CAS> (427)
425637-18-9

>  <URL> (427)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (428)
603

>  <Formula> (428)
C27H31Br2ClN4O2

>  <MolWeight> (428)
638.82164

>  <Cat> (428)
S2797

>  <Name> (428)
Lonafarnib (SCH66336)

>  <Synonyms> (428)
N/A 

>  <Target> (428)
Transferase

>  <Form> (428)
Free Base

>  <CAS> (428)
193275-84-2

>  <URL> (428)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (429)
606

>  <Formula> (429)
C26H22N2O2

>  <MolWeight> (429)
394.46508

>  <Cat> (429)
S2804

>  <Name> (429)
Sirtinol

>  <Synonyms> (429)
N/A 

>  <Target> (429)
Sirtuin 

>  <Form> (429)
Free Base

>  <CAS> (429)
410536-97-9

>  <URL> (429)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/04212015112D

 29 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20  1  1  0  0  0  0
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M  END
>  <Mol_ID> (430)
608

>  <Formula> (430)
C26H32N2O

>  <MolWeight> (430)
388.54508

>  <Cat> (430)
S2803

>  <Name> (430)
Galeterone (TOK-001)

>  <Synonyms> (430)
VN124-1 

>  <Target> (430)
Androgen Receptor, P450

>  <Form> (430)
Free Base

>  <CAS> (430)
851983-85-2

>  <URL> (430)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.9600    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  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
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 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (431)
609

>  <Formula> (431)
C13H16N2O2

>  <MolWeight> (431)
232.27834

>  <Cat> (431)
S1672

>  <Name> (431)
Aminoglutethimide (Cytadren)

>  <Synonyms> (431)
N/A

>  <Target> (431)
Aromatase

>  <Form> (431)
Free Base

>  <CAS> (431)
125-84-8

>  <URL> (431)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04212015112D

 53 58  0  0  0  0  0  0  0  0999 V2000
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    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (432)
610

>  <Formula> (432)
C41H42N4O8

>  <MolWeight> (432)
718.79418

>  <Cat> (432)
S1786

>  <Name> (432)
Verteporfin (Visudyne)

>  <Synonyms> (432)
Visudyne

>  <Target> (432)
5-alpha Reductase 

>  <Form> (432)
Free Base

>  <CAS> (432)
129497-78-5

>  <URL> (432)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (433)
611

>  <Formula> (433)
C38H54N6O11S

>  <MolWeight> (433)
802.93396

>  <Cat> (433)
S1457

>  <Name> (433)
Atazanavir sulfate

>  <Synonyms> (433)
BMS-232632-05, Reyataz 

>  <Target> (433)
HIV Protease

>  <Form> (433)
Sulfate

>  <CAS> (433)
229975-97-7

>  <URL> (433)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (434)
612

>  <Formula> (434)
C26H33N5O3

>  <MolWeight> (434)
463.57192

>  <Cat> (434)
S2801

>  <Name> (434)
AZD4547

>  <Synonyms> (434)
N/A 

>  <Target> (434)
FGFR

>  <Form> (434)
Free Base

>  <CAS> (434)
1035270-39-3

>  <URL> (434)
http://www.selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/04212015112D

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    0.0000    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3622    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (439)
620

>  <Formula> (439)
C24H26N6O2S

>  <MolWeight> (439)
462.56724

>  <Cat> (439)
S2806

>  <Name> (439)
CEP33779

>  <Synonyms> (439)
N/A

>  <Target> (439)
JAK

>  <Form> (439)
Free Base

>  <CAS> (439)
1257704-57-6

>  <URL> (439)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (440)
621

>  <Formula> (440)
C15H15N3O2

>  <MolWeight> (440)
269.2985

>  <Cat> (440)
S2818

>  <Name> (440)
CI994 (Tacedinaline)

>  <Synonyms> (440)
PD-123654 

>  <Target> (440)
HDAC

>  <Form> (440)
Free Base

>  <CAS> (440)
112522-64-2

>  <URL> (440)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/04212015112D

 32 32  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  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  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
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
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 17 18  1  1  0  0  0
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 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (441)
622

>  <Formula> (441)
C23H35NaO7

>  <MolWeight> (441)
446.50957

>  <Cat> (441)
S3036

>  <Name> (441)
Pravastatin sodium

>  <Synonyms> (441)
Selektine 

>  <Target> (441)
HMG-CoA Reductase

>  <Form> (441)
Free Base

>  <CAS> (441)
81131-70-6

>  <URL> (441)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/04212015112D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 35 30  1  0  0  0  0
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 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (442)
623

>  <Formula> (442)
C27H30ClNO10

>  <MolWeight> (442)
563.9808

>  <Cat> (442)
S3035

>  <Name> (442)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (442)
N/A 

>  <Target> (442)
Telomerase

>  <Form> (442)
Hydrochloride

>  <CAS> (442)
23541-50-6

>  <URL> (442)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    8.4744    2.7927    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
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    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
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 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
M  END
>  <Mol_ID> (443)
624

>  <Formula> (443)
C23H25ClN6O3

>  <MolWeight> (443)
468.936

>  <Cat> (443)
S2820

>  <Name> (443)
NVP-TAE226

>  <Synonyms> (443)
N/A 

>  <Target> (443)
FAK

>  <Form> (443)
Free Base

>  <CAS> (443)
761437-28-9

>  <URL> (443)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/04212015112D

 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> (444)
625

>  <Formula> (444)
C15H10O7

>  <MolWeight> (444)
302.2357

>  <Cat> (444)
S2391

>  <Name> (444)
Quercetin (Sophoretin)

>  <Synonyms> (444)
Meletin, Quercetine

>  <Target> (444)
PI3K, PKC, Src, Sirtuin

>  <Form> (444)
Free Base

>  <CAS> (444)
117-39-5

>  <URL> (444)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/04212015112D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    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
 10  5  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 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  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
 22 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
M  END
>  <Mol_ID> (445)
626

>  <Formula> (445)
C20H18O6

>  <MolWeight> (445)
354.35332

>  <Cat> (445)
S2392

>  <Name> (445)
Sesamin (Fagarol)

>  <Synonyms> (445)
Fagarol, Sezamin

>  <Target> (445)
Others

>  <Form> (445)
Free Base

>  <CAS> (445)
607-80-7

>  <URL> (445)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Naringenin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (446)
628

>  <Formula> (446)
C15H12O5

>  <MolWeight> (446)
272.25278

>  <Cat> (446)
S2394

>  <Name> (446)
Naringenin

>  <Synonyms> (446)
N/A

>  <Target> (446)
P450

>  <Form> (446)
Free Base

>  <CAS> (446)
480-41-1

>  <URL> (446)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/04212015112D

 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
    0.0000    1.3976    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
    0.0000    5.5927    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
  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> (447)
629

>  <Formula> (447)
C14H20O7

>  <MolWeight> (447)
300.3044

>  <Cat> (447)
S2396

>  <Name> (447)
Salidroside (Rhodioloside)

>  <Synonyms> (447)
Rhodioloside

>  <Target> (447)
Others

>  <Form> (447)
Free Base

>  <CAS> (447)
10338-51-9

>  <URL> (447)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (448)
630

>  <Formula> (448)
C21H22ClNO4

>  <MolWeight> (448)
387.85668

>  <Cat> (448)
S2397

>  <Name> (448)
Palmatine chloride

>  <Synonyms> (448)
Palmatine hydrochloride

>  <Target> (448)
Others

>  <Form> (448)
Chloride

>  <CAS> (448)
10605-02-4

>  <URL> (448)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/04212015112D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (449)
633

>  <Formula> (449)
C33H34N6O6

>  <MolWeight> (449)
610.65966

>  <Cat> (449)
S2037

>  <Name> (449)
Candesartan cilexetil (Atacand)

>  <Synonyms> (449)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (449)
RAAS

>  <Form> (449)
Free Base

>  <CAS> (449)
145040-37-5

>  <URL> (449)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
Naftopidil.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   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
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 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
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
M  END
>  <Mol_ID> (450)
637

>  <Formula> (450)
C24H28N2O3

>  <MolWeight> (450)
392.49072

>  <Cat> (450)
S2126

>  <Name> (450)
Naftopidil (Flivas)

>  <Synonyms> (450)
KT-611, BM-15275 

>  <Target> (450)
Adrenergic Receptor

>  <Form> (450)
Free Base

>  <CAS> (450)
57149-07-2

>  <URL> (450)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/04212015112D

 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> (451)
638

>  <Formula> (451)
C16H21NO3

>  <MolWeight> (451)
275.34284

>  <Cat> (451)
S2127

>  <Name> (451)
S-(+)-Rolipram

>  <Synonyms> (451)
N/A

>  <Target> (451)
PDE

>  <Form> (451)
Free Base

>  <CAS> (451)
85416-73-5

>  <URL> (451)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/04212015112D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (452)
639

>  <Formula> (452)
C34H50N2O11S

>  <MolWeight> (452)
694.8326

>  <Cat> (452)
S2130

>  <Name> (452)
Atropine sulfate monohydrate

>  <Synonyms> (452)
Tropine 

>  <Target> (452)
AChR

>  <Form> (452)
Sulfate monohydrate

>  <CAS> (452)
5908-99-6

>  <URL> (452)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (453)
640

>  <Formula> (453)
C17H14Cl2F2N2O3

>  <MolWeight> (453)
403.2074664

>  <Cat> (453)
S2131

>  <Name> (453)
Roflumilast (Daxas)

>  <Synonyms> (453)
Daxas

>  <Target> (453)
PDE

>  <Form> (453)
Free Base

>  <CAS> (453)
162401-32-3

>  <URL> (453)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (454)
641

>  <Formula> (454)
C21H19ClN4O4

>  <MolWeight> (454)
426.85296

>  <Cat> (454)
S1164

>  <Name> (454)
E7080 (Lenvatinib)

>  <Synonyms> (454)
N/A

>  <Target> (454)
VEGFR

>  <Form> (454)
Free Base

>  <CAS> (454)
417716-92-8

>  <URL> (454)
http://www.selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (455)
642

>  <Formula> (455)
C16H17FIN3O4

>  <MolWeight> (455)
461.2267532

>  <Cat> (455)
S2134

>  <Name> (455)
AZD8330

>  <Synonyms> (455)
N/A 

>  <Target> (455)
MEK

>  <Form> (455)
Free Base

>  <CAS> (455)
869357-68-6

>  <URL> (455)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (456)
646

>  <Formula> (456)
C17H22ClNO

>  <MolWeight> (456)
291.81568

>  <Cat> (456)
S3175

>  <Name> (456)
Atomoxetine HCl

>  <Synonyms> (456)
N/A 

>  <Target> (456)
5-HT Receptor

>  <Form> (456)
hydrochloride

>  <CAS> (456)
82248-59-7

>  <URL> (456)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/04212015112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3694    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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  3 13  1  0  0  0  0
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M  END
>  <Mol_ID> (457)
647

>  <Formula> (457)
C14H18N2O

>  <MolWeight> (457)
230.30552

>  <Cat> (457)
S2852

>  <Name> (457)
BRL 54443

>  <Synonyms> (457)
N/A 

>  <Target> (457)
5-HT Receptor

>  <Form> (457)
Free Base

>  <CAS> (457)
57477-39-1

>  <URL> (457)
http://www.selleckchem.com/products/brl-54443.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (458)
652

>  <Formula> (458)
C20H24ClN

>  <MolWeight> (458)
313.86426

>  <Cat> (458)
S3183

>  <Name> (458)
Amitriptyline HCl 

>  <Synonyms> (458)
N/A 

>  <Target> (458)
5-HT Receptor

>  <Form> (458)
hydrochloride

>  <CAS> (458)
549-18-8

>  <URL> (458)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (459)
653

>  <Formula> (459)
C26H26F3N3O3

>  <MolWeight> (459)
485.4981496

>  <Cat> (459)
S2151

>  <Name> (459)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (459)
N/A 

>  <Target> (459)
Smoothened

>  <Form> (459)
Free Base

>  <CAS> (459)
956697-53-3

>  <URL> (459)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/04212015112D

 46 49  0  0  0  0  0  0  0  0999 V2000
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Thrombin

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Free Base

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211915-06-9

>  <URL> (460)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

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N/A

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Flt, Bcr-Abl, Aurora Kinase

>  <Form> (461)
Free Base

>  <CAS> (461)
1000669-72-6

>  <URL> (461)
http://www.selleckchem.com/products/KW-2449.html

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RAF265 (CHIR-265)

>  <Synonyms> (462)
N/A 

>  <Target> (462)
Raf, VEGFR

>  <Form> (462)
Free Base

>  <CAS> (462)
927880-90-8

>  <URL> (462)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

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N/A 

>  <Target> (463)
HDAC 

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Chloride

>  <CAS> (463)
732302-99-7

>  <URL> (463)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

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csChFnd80/04212015112D

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DNA/RNA Synthesis

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486-35-1

>  <URL> (464)
http://www.selleckchem.com/products/Daphnetin.html

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M  END
>  <Mol_ID> (465)
661

>  <Formula> (465)
C19H20N4O

>  <MolWeight> (465)
320.3883

>  <Cat> (465)
S2178

>  <Name> (465)
AG14361

>  <Synonyms> (465)
N/A

>  <Target> (465)
PARP

>  <Form> (465)
Free Base

>  <CAS> (465)
328543-09-5

>  <URL> (465)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (466)
662

>  <Formula> (466)
C23H25ClFN7O

>  <MolWeight> (466)
469.9423032

>  <Cat> (466)
S2179

>  <Name> (466)
Gandotinib (LY2784544)

>  <Synonyms> (466)
N/A

>  <Target> (466)
JAK 

>  <Form> (466)
Free Base

>  <CAS> (466)
1229236-86-5

>  <URL> (466)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (467)
663

>  <Formula> (467)
C14H19BCl2N2O4

>  <MolWeight> (467)
361.02866

>  <Cat> (467)
S2180

>  <Name> (467)
Ixazomib (MLN2238)

>  <Synonyms> (467)
N/A

>  <Target> (467)
Proteasome 

>  <Form> (467)
Free Base

>  <CAS> (467)
1072833-77-2

>  <URL> (467)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (468)
664

>  <Formula> (468)
C19H19ClN2

>  <MolWeight> (468)
310.82056

>  <Cat> (468)
S4012

>  <Name> (468)
Desloratadine 

>  <Synonyms> (468)
N/A

>  <Target> (468)
Histamine Receptor

>  <Form> (468)
Free Base

>  <CAS> (468)
100643-71-8

>  <URL> (468)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (469)
666

>  <Formula> (469)
C22H32ClNO3

>  <MolWeight> (469)
393.94738

>  <Cat> (469)
S3117

>  <Name> (469)
Oxybutynin chloride

>  <Synonyms> (469)
N/A 

>  <Target> (469)
AChR

>  <Form> (469)
Chloride

>  <CAS> (469)
1508-65-2

>  <URL> (469)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
MLN9708.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (470)
667

>  <Formula> (470)
C20H23BCl2N2O9

>  <MolWeight> (470)
517.12162

>  <Cat> (470)
S2181

>  <Name> (470)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (470)
N/A

>  <Target> (470)
Proteasome

>  <Form> (470)
Free Base

>  <CAS> (470)
1201902-80-8

>  <URL> (470)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (471)
668

>  <Formula> (471)
C31H34Cl2N2O3

>  <MolWeight> (471)
553.51926

>  <Cat> (471)
S2182

>  <Name> (471)
SB743921 HCl

>  <Synonyms> (471)
N/A

>  <Target> (471)
Kinesin

>  <Form> (471)
Hydrochloride

>  <CAS> (471)
940929-33-9

>  <URL> (471)
http://www.selleckchem.com/products/SB-743921.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (472)
670

>  <Formula> (472)
C6H8N2O2S

>  <MolWeight> (472)
172.20492

>  <Cat> (472)
S1685

>  <Name> (472)
Sulfanilamide

>  <Synonyms> (472)
N/A

>  <Target> (472)
Antifection

>  <Form> (472)
Free Base

>  <CAS> (472)
63-74-1

>  <URL> (472)
http://www.selleckchem.com/products/Sulfanilamide.html

$$$$
Avasimibe.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (473)
671

>  <Formula> (473)
C29H43NO4S

>  <MolWeight> (473)
501.72102

>  <Cat> (473)
S2187

>  <Name> (473)
Avasimibe (CI-1011)

>  <Synonyms> (473)
CI-1011

>  <Target> (473)
P450

>  <Form> (473)
Free Base

>  <CAS> (473)
166518-60-1 

>  <URL> (473)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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672

>  <Formula> (474)
C23H25ClFN5O3

>  <MolWeight> (474)
473.9277032

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S2192

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AZD8931

>  <Synonyms> (474)
N/A

>  <Target> (474)
EGFR, HER2

>  <Form> (474)
Free Base

>  <CAS> (474)
848942-61-0

>  <URL> (474)
http://www.selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/04212015112D

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673

>  <Formula> (475)
C27H28F3N5O2S

>  <MolWeight> (475)
543.6037296

>  <Cat> (475)
S2193

>  <Name> (475)
GSK461364

>  <Synonyms> (475)
N/A

>  <Target> (475)
PLK

>  <Form> (475)
Free Base

>  <CAS> (475)
929095-18-1

>  <URL> (475)
http://www.selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (476)
674

>  <Formula> (476)
C28H29FN6O8S

>  <MolWeight> (476)
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>  <Cat> (476)
S2194

>  <Name> (476)
R406

>  <Synonyms> (476)
N/A

>  <Target> (476)
Syk, Flt

>  <Form> (476)
Besylate

>  <CAS> (476)
841290-81-1

>  <URL> (476)
http://www.selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/04212015112D

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Free Base

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917111-44-5

>  <URL> (477)
http://www.selleckchem.com/products/CYT997.html

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SGI-1776 free base

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>  <Target> (478)
Pim

>  <Form> (478)
Free Base

>  <CAS> (478)
1025065-69-3

>  <URL> (478)
http://www.selleckchem.com/products/SGI-1776.html

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677

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C23H14F6N6O

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S2200

>  <Name> (479)
Raf265 derivative

>  <Synonyms> (479)
N/A

>  <Target> (479)
VEGFR, Raf

>  <Form> (479)
Free Base

>  <CAS> (479)
N/A

>  <URL> (479)
http://www.selleckchem.com/products/Raf265-derivative.html

$$$$
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678

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C23H15ClF2N4O3

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S2201

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BMS 794833

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c-Met, VEGFR

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Free Base

>  <CAS> (480)
1174046-72-0

>  <URL> (480)
http://www.selleckchem.com/products/BMS-794833.html

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679

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C26H20F3N7O

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S2202

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NVP-BHG712

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N/A

>  <Target> (481)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (481)
Free Base

>  <CAS> (481)
940310-85-0

>  <URL> (481)
http://www.selleckchem.com/products/NVP-BHG712.html

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OSI 420.cdx
csChFnd80/04212015112D

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680

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C21H22ClN3O4

>  <MolWeight> (482)
415.87008

>  <Cat> (482)
S2205

>  <Name> (482)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (482)
CP-473420 

>  <Target> (482)
EGFR

>  <Form> (482)
Hydrochloride

>  <CAS> (482)
183320-51-6

>  <URL> (482)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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csChFnd80/04212015112D

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>  <Mol_ID> (483)
681

>  <Formula> (483)
C22H19N7O

>  <MolWeight> (483)
397.43256

>  <Cat> (483)
S2207

>  <Name> (483)
PIK-293

>  <Synonyms> (483)
N/A

>  <Target> (483)
PI3K

>  <Form> (483)
Free Base

>  <CAS> (483)
900185-01-5 

>  <URL> (483)
http://www.selleckchem.com/products/PIK-293.html

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Formestane.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (484)
682

>  <Formula> (484)
C19H26O3

>  <MolWeight> (484)
302.40794

>  <Cat> (484)
S2208

>  <Name> (484)
Formestane

>  <Synonyms> (484)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (484)
Aromatase 

>  <Form> (484)
Free Base

>  <CAS> (484)
566-48-3

>  <URL> (484)
http://www.selleckchem.com/products/Formestane.html

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M  END
>  <Mol_ID> (485)
684

>  <Formula> (485)
C23H26F2N2O4

>  <MolWeight> (485)
432.4603464

>  <Cat> (485)
S2215

>  <Name> (485)
DAPT (GSI-IX)

>  <Synonyms> (485)
GSI-IX

>  <Target> (485)
Gamma-secretase, Beta Amyloid

>  <Form> (485)
Free Base

>  <CAS> (485)
208255-80-5

>  <URL> (485)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (486)
685

>  <Formula> (486)
C25H23F3N4O2

>  <MolWeight> (486)
468.4709296

>  <Cat> (486)
S2216

>  <Name> (486)
Mubritinib (TAK 165)

>  <Synonyms> (486)
TAK 165, TAK165

>  <Target> (486)
HER2

>  <Form> (486)
Free Base

>  <CAS> (486)
366017-09-6

>  <URL> (486)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/04212015112D

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   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (487)
686

>  <Formula> (487)
C33H45ClN4O9

>  <MolWeight> (487)
677.1848

>  <Cat> (487)
S2217

>  <Name> (487)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (487)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (487)
Topoisomerase

>  <Form> (487)
HCl & trihydrat

>  <CAS> (487)
136572-09-3

>  <URL> (487)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/04212015112D

 23 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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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (488)
687

>  <Formula> (488)
C16H16N6O

>  <MolWeight> (488)
308.33784

>  <Cat> (488)
S2218

>  <Name> (488)
Torkinib (PP242)

>  <Synonyms> (488)
TORKinib 

>  <Target> (488)
mTOR

>  <Form> (488)
Free Base

>  <CAS> (488)
1092351-67-1

>  <URL> (488)
http://www.selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/04212015112D

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    4.5462    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3852    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5727    6.9874    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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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17  6  1  0  0  0  0
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 18 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (489)
689

>  <Formula> (489)
C27H27N5O2

>  <MolWeight> (489)
453.53558

>  <Cat> (489)
S2220

>  <Name> (489)
SB590885

>  <Synonyms> (489)
GSK2118436 

>  <Target> (489)
Raf

>  <Form> (489)
Free Base

>  <CAS> (489)
405554-55-4 

>  <URL> (489)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (490)
690

>  <Formula> (490)
C22H18O11

>  <MolWeight> (490)
458.37172

>  <Cat> (490)
S2250

>  <Name> (490)
(-)-Epigallocatechin gallate

>  <Synonyms> (490)
EGCG

>  <Target> (490)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (490)
Free Base

>  <CAS> (490)
989-51-5

>  <URL> (490)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/04212015112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    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
    7.2662    4.1927    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
  1  2  2  0  0  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (491)
693

>  <Formula> (491)
C10H8O3

>  <MolWeight> (491)
176.16872

>  <Cat> (491)
S2256

>  <Name> (491)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (491)
4-MU

>  <Target> (491)
Others

>  <Form> (491)
Free Base

>  <CAS> (491)
90-33-5

>  <URL> (491)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
Andrographolide.cdx
csChFnd80/04212015112D

 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
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  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> (492)
696

>  <Formula> (492)
C20H30O5

>  <MolWeight> (492)
350.4492

>  <Cat> (492)
S2261

>  <Name> (492)
Andrographolide

>  <Synonyms> (492)
N/A

>  <Target> (492)
NF-¦ÊB

>  <Form> (492)
Free Base

>  <CAS> (492)
5508-58-7

>  <URL> (492)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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
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   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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (493)
697

>  <Formula> (493)
C15H10O5

>  <MolWeight> (493)
270.2369

>  <Cat> (493)
S2262

>  <Name> (493)
Apigenin

>  <Synonyms> (493)
N/A

>  <Target> (493)
P450

>  <Form> (493)
Free Base

>  <CAS> (493)
520-36-5

>  <URL> (493)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (494)
698

>  <Formula> (494)
C12H16O7

>  <MolWeight> (494)
272.25124

>  <Cat> (494)
S2263

>  <Name> (494)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (494)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (494)
Estrogen/progestogen Receptor

>  <Form> (494)
Free Base

>  <CAS> (494)
497-76-7

>  <URL> (494)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/04212015112D

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 18 33  1  1  0  0  0
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 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (495)
700

>  <Formula> (495)
C30H48O5

>  <MolWeight> (495)
488.69912

>  <Cat> (495)
S2266

>  <Name> (495)
Asiatic acid

>  <Synonyms> (495)
N/A

>  <Target> (495)
p38 MAPK

>  <Form> (495)
Free Base

>  <CAS> (495)
464-92-6

>  <URL> (495)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (496)
701

>  <Formula> (496)
C15H10O5

>  <MolWeight> (496)
270.2369

>  <Cat> (496)
S2268

>  <Name> (496)
Baicalein

>  <Synonyms> (496)
N/A

>  <Target> (496)
P450

>  <Form> (496)
Free Base

>  <CAS> (496)
491-67-8

>  <URL> (496)
http://www.selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (497)
702

>  <Formula> (497)
C14H11N

>  <MolWeight> (497)
193.24384

>  <Cat> (497)
S2809

>  <Name> (497)
MPEP

>  <Synonyms> (497)
N/A 

>  <Target> (497)
GluR

>  <Form> (497)
Free Base

>  <CAS> (497)
96206-92-7

>  <URL> (497)
http://www.selleckchem.com/products/mpep.html

$$$$
PNU200577.cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (498)
703

>  <Formula> (498)
C22H31NO2

>  <MolWeight> (498)
341.48704

>  <Cat> (498)
S2659

>  <Name> (498)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (498)
N/A

>  <Target> (498)
AChR 

>  <Form> (498)
Free Base

>  <CAS> (498)
207679-81-0

>  <URL> (498)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/04212015112D

 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
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    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
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (499)
704

>  <Formula> (499)
C21H18O11

>  <MolWeight> (499)
446.36102

>  <Cat> (499)
S2269

>  <Name> (499)
Baicalin

>  <Synonyms> (499)
N/A

>  <Target> (499)
GABA Receptor

>  <Form> (499)
Free Base

>  <CAS> (499)
21967-41-9

>  <URL> (499)
http://www.selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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 15  1  0  0  0  0
 20 24  1  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (500)
706

>  <Formula> (500)
C24H33ClN4O6

>  <MolWeight> (500)
508.99502

>  <Cat> (500)
S2228

>  <Name> (500)
Belnacasan (VX-765)

>  <Synonyms> (500)
N/A

>  <Target> (500)
Caspase

>  <Form> (500)
Free Base

>  <CAS> (500)
273404-37-8

>  <URL> (500)
http://www.selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04212015112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (501)
708

>  <Formula> (501)
C20H18ClNO4

>  <MolWeight> (501)
371.81422

>  <Cat> (501)
S2271

>  <Name> (501)
Berberine chloride

>  <Synonyms> (501)
N/A

>  <Target> (501)
Antifection

>  <Form> (501)
chloride

>  <CAS> (501)
633-65-8

>  <URL> (501)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Cryptotanshinone.cdx
csChFnd80/04212015112D

 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
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  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> (502)
714

>  <Formula> (502)
C19H20O3

>  <MolWeight> (502)
296.3603

>  <Cat> (502)
S2285

>  <Name> (502)
Cryptotanshinone

>  <Synonyms> (502)
N/A

>  <Target> (502)
STAT

>  <Form> (502)
Free Base

>  <CAS> (502)
35825-57-1

>  <URL> (502)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (503)
715

>  <Formula> (503)
C20H25ClN2O5

>  <MolWeight> (503)
408.8759

>  <Cat> (503)
S1905

>  <Name> (503)
Amlodipine (Norvasc)

>  <Synonyms> (503)
Istin, Norvasc, Caduet

>  <Target> (503)
Calcium Channel

>  <Form> (503)
Free Base

>  <CAS> (503)
88150-42-9

>  <URL> (503)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/04212015112D

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    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 36  1  0  0  0  0
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 29 51  1  0  0  0  0
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 59 67  1  1  0  0  0
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 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (504)
716

>  <Formula> (504)
C62H111N11O12

>  <MolWeight> (504)
1202.61124

>  <Cat> (504)
S2286

>  <Name> (504)
Cyclosporin A

>  <Synonyms> (504)
Cyclosporine A

>  <Target> (504)
phosphatase

>  <Form> (504)
Free Base

>  <CAS> (504)
59865-13-3

>  <URL> (504)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Emodin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
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  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
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 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (505)
720

>  <Formula> (505)
C15H10O5

>  <MolWeight> (505)
270.2369

>  <Cat> (505)
S2295

>  <Name> (505)
Emodin

>  <Synonyms> (505)
N/A

>  <Target> (505)
Dehydrogenase

>  <Form> (505)
Free Base

>  <CAS> (505)
518-82-1

>  <URL> (505)
http://www.selleckchem.com/products/Emodin.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04212015112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (506)
722

>  <Formula> (506)
C20H16N2O5

>  <MolWeight> (506)
364.35144

>  <Cat> (506)
S2423

>  <Name> (506)
10-Hydroxycamptothecin

>  <Synonyms> (506)
N/A 

>  <Target> (506)
Topoisomerase

>  <Form> (506)
Free Base

>  <CAS> (506)
19685-09-7

>  <URL> (506)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Formononetin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 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
M  END
>  <Mol_ID> (507)
724

>  <Formula> (507)
C16H12O4

>  <MolWeight> (507)
268.26408

>  <Cat> (507)
S2299

>  <Name> (507)
Formononetin (Formononetol)

>  <Synonyms> (507)
Biochanin B, Formononetol 

>  <Target> (507)
Others

>  <Form> (507)
Free Base

>  <CAS> (507)
485-72-3

>  <URL> (507)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (508)
725

>  <Formula> (508)
C10H10O4

>  <MolWeight> (508)
194.184

>  <Cat> (508)
S2300

>  <Name> (508)
Fumalic acid (Ferulic acid)

>  <Synonyms> (508)
Ferulic acid

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <CAS> (508)
1135-24-6

>  <URL> (508)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04212015112D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (509)
726

>  <Formula> (509)
C42H62O16

>  <MolWeight> (509)
822.93208

>  <Cat> (509)
S2302

>  <Name> (509)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (509)
N/A

>  <Target> (509)
Others

>  <Form> (509)
Free Base

>  <CAS> (509)
1405-86-3

>  <URL> (509)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Rotundine.cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    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 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
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (510)
729

>  <Formula> (510)
C21H25NO4

>  <MolWeight> (510)
355.4275

>  <Cat> (510)
S2437

>  <Name> (510)
Rotundine

>  <Synonyms> (510)
N/A 

>  <Target> (510)
Dopamine Receptor

>  <Form> (510)
Free Base

>  <CAS> (510)
483-14-7

>  <URL> (510)
http://www.selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/04212015112D

 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
    2.4249    4.2000    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
    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
  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
  4 11  1  0  0  0  0
 12 13  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
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (511)
730

>  <Formula> (511)
C12H18N2O3S

>  <MolWeight> (511)
270.34792

>  <Cat> (511)
S2443

>  <Name> (511)
Tolbutamide

>  <Synonyms> (511)
N/A 

>  <Target> (511)
Potassium Channel 

>  <Form> (511)
Free Base

>  <CAS> (511)
64-77-7

>  <URL> (511)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/04212015112D

 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  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
    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
    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
   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
  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  6  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
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (512)
731

>  <Formula> (512)
C16H14O6

>  <MolWeight> (512)
302.27876

>  <Cat> (512)
S2308

>  <Name> (512)
Hesperetin

>  <Synonyms> (512)
N/A

>  <Target> (512)
Histamine Receptor

>  <Form> (512)
Free Base

>  <CAS> (512)
520-33-2

>  <URL> (512)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Honokiol.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (513)
733

>  <Formula> (513)
C18H18O2

>  <MolWeight> (513)
266.33432

>  <Cat> (513)
S2310

>  <Name> (513)
Honokiol

>  <Synonyms> (513)
N/A

>  <Target> (513)
Akt, MEK

>  <Form> (513)
Free Base

>  <CAS> (513)
35354-74-6

>  <URL> (513)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/04212015112D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    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
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (514)
735

>  <Formula> (514)
C33H40O15

>  <MolWeight> (514)
676.6617

>  <Cat> (514)
S2312

>  <Name> (514)
Icariin

>  <Synonyms> (514)
N/A

>  <Target> (514)
PDE

>  <Form> (514)
Free Base

>  <CAS> (514)
489-32-7

>  <URL> (514)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/04212015112D

 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
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    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
  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  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (515)
736

>  <Formula> (515)
C9H9NO

>  <MolWeight> (515)
147.17386

>  <Cat> (515)
S2313

>  <Name> (515)
Indole-3-carbinol

>  <Synonyms> (515)
N/A

>  <Target> (515)
NF-¦ÊB

>  <Form> (515)
Free Base

>  <CAS> (515)
700-06-1

>  <URL> (515)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    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
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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    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
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  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
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (516)
737

>  <Formula> (516)
C15H10O6

>  <MolWeight> (516)
286.2363

>  <Cat> (516)
S2314

>  <Name> (516)
Kaempferol

>  <Synonyms> (516)
N/A

>  <Target> (516)
Estrogen/progestogen Receptor modulator

>  <Form> (516)
Free Base

>  <CAS> (516)
520-18-3

>  <URL> (516)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/04212015112D

 16 18  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
    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 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
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    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    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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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (517)
738

>  <Formula> (517)
C10H9N5O

>  <MolWeight> (517)
215.21136

>  <Cat> (517)
S2316

>  <Name> (517)
Kinetin (6-Furfuryladenine)

>  <Synonyms> (517)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <CAS> (517)
525-79-1

>  <URL> (517)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
Limonin.cdx
csChFnd80/04212015112D

 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
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 20 21  1  0  0  0  0
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  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
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 29 30  2  0  0  0  0
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 17 36  1  0  0  0  0
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M  END
>  <Mol_ID> (518)
740

>  <Formula> (518)
C26H30O8

>  <MolWeight> (518)
470.5116

>  <Cat> (518)
S2319

>  <Name> (518)
Limonin

>  <Synonyms> (518)
N/A

>  <Target> (518)
Others

>  <Form> (518)
Free Base

>  <CAS> (518)
1180-71-8

>  <URL> (518)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/04212015112D

 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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    6.0580    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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (519)
741

>  <Formula> (519)
C15H10O6

>  <MolWeight> (519)
286.2363

>  <Cat> (519)
S2320

>  <Name> (519)
Luteolin

>  <Synonyms> (519)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (519)
PDE

>  <Form> (519)
Free Base

>  <CAS> (519)
491-70-3 

>  <URL> (519)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (520)
742

>  <Formula> (520)
C18H18O2

>  <MolWeight> (520)
266.33432

>  <Cat> (520)
S2321

>  <Name> (520)
Magnolol

>  <Synonyms> (520)
2,2'-Bichavicol

>  <Target> (520)
NF-¦ÊB

>  <Form> (520)
Free Base

>  <CAS> (520)
528-43-8

>  <URL> (520)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/04212015112D

 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
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    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
  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> (521)
744

>  <Formula> (521)
C15H12O8

>  <MolWeight> (521)
320.25098

>  <Cat> (521)
S2325

>  <Name> (521)
Morin hydrate (Aurantica)

>  <Synonyms> (521)
N/A

>  <Target> (521)
Others

>  <Form> (521)
Hydrate

>  <CAS> (521)
6202-27-3

>  <URL> (521)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/04212015112D

 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  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
   10.8993    6.2903    0.0000 O   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    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  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> (522)
745

>  <Formula> (522)
C15H10O8

>  <MolWeight> (522)
318.2351

>  <Cat> (522)
S2326

>  <Name> (522)
Myricetin (Cannabiscetin)

>  <Synonyms> (522)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (522)
NULL

>  <Form> (522)
Free Base

>  <CAS> (522)
529-44-2

>  <URL> (522)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  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 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (523)
746

>  <Formula> (523)
C21H20O12

>  <MolWeight> (523)
464.3763

>  <Cat> (523)
S2327

>  <Name> (523)
Myricitrin (Myricitrine)

>  <Synonyms> (523)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (523)
PKC

>  <Form> (523)
Free Base

>  <CAS> (523)
17912-87-7

>  <URL> (523)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (524)
747

>  <Formula> (524)
C12H12N2O3

>  <MolWeight> (524)
232.23528

>  <Cat> (524)
S2328

>  <Name> (524)
Nalidixic acid (NegGram)

>  <Synonyms> (524)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (524)
Topoisomerase

>  <Form> (524)
Free Base

>  <CAS> (524)
389-08-2

>  <URL> (524)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/04212015112D

 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
  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  1  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
  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> (525)
748

>  <Formula> (525)
C27H32O14

>  <MolWeight> (525)
580.53458

>  <Cat> (525)
S2329

>  <Name> (525)
Naringin (Naringoside)

>  <Synonyms> (525)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (525)
P450 (e.g. CYP17)

>  <Form> (525)
Free Base

>  <CAS> (525)
10236-47-2 

>  <URL> (525)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/04212015112D

 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> (526)
750

>  <Formula> (526)
C21H22O8

>  <MolWeight> (526)
402.39458

>  <Cat> (526)
S2333

>  <Name> (526)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (526)
N/A 

>  <Target> (526)
MMP

>  <Form> (526)
Free Base

>  <CAS> (526)
478-01-3

>  <URL> (526)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Paeonol.cdx
csChFnd80/04212015112D

 12 12  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
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    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
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
756

>  <Formula> (527)
C9H10O3

>  <MolWeight> (527)
166.1739

>  <Cat> (527)
S2339

>  <Name> (527)
Paeonol (Peonol)

>  <Synonyms> (527)
Peonol

>  <Target> (527)
MAO

>  <Form> (527)
Free Base

>  <CAS> (527)
552-41-0 

>  <URL> (527)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/04212015112D

 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> (528)
757

>  <Formula> (528)
C15H20O3

>  <MolWeight> (528)
248.3175

>  <Cat> (528)
S2341

>  <Name> (528)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (528)
N/A 

>  <Target> (528)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (528)
Free Base

>  <CAS> (528)
20554-84-1

>  <URL> (528)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/04212015112D

 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> (529)
758

>  <Formula> (529)
C15H14O5

>  <MolWeight> (529)
274.26866

>  <Cat> (529)
S2342

>  <Name> (529)
Phloretin

>  <Synonyms> (529)
Dihydronaringenin

>  <Target> (529)
SGLT

>  <Form> (529)
Free Base

>  <CAS> (529)
60-82-2

>  <URL> (529)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    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
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    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
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   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
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    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
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  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
  9 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
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (530)
759

>  <Formula> (530)
C21H24O10

>  <MolWeight> (530)
436.40926

>  <Cat> (530)
S2343

>  <Name> (530)
Phlorizin (Phloridzin)

>  <Synonyms> (530)
Phlorhizin, Phlorizoside 

>  <Target> (530)
SGLT

>  <Form> (530)
Free Base

>  <CAS> (530)
60-81-1

>  <URL> (530)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/04212015112D

 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> (531)
760

>  <Formula> (531)
C17H19NO3

>  <MolWeight> (531)
285.33766

>  <Cat> (531)
S2344

>  <Name> (531)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (531)
Piperin 

>  <Target> (531)
P450 (e.g. CYP17)

>  <Form> (531)
Free Base

>  <CAS> (531)
94-62-2 

>  <URL> (531)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/04212015112D

 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> (532)
761

>  <Formula> (532)
C21H20O10

>  <MolWeight> (532)
432.3775

>  <Cat> (532)
S2346

>  <Name> (532)
Puerarin (Kakonein)

>  <Synonyms> (532)
NPI-31G 

>  <Target> (532)
5-HT Receptor

>  <Form> (532)
Free Base

>  <CAS> (532)
3681-99-0

>  <URL> (532)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04212015112D

 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> (533)
762

>  <Formula> (533)
C15H14O9

>  <MolWeight> (533)
338.26626

>  <Cat> (533)
S2347

>  <Name> (533)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (533)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (533)
Others

>  <Form> (533)
Dihydrate

>  <CAS> (533)
6151-25-3

>  <URL> (533)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/04212015112D

 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> (534)
763

>  <Formula> (534)
C18H13N3O

>  <MolWeight> (534)
287.31532

>  <Cat> (534)
S2349

>  <Name> (534)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (534)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (534)
COX

>  <Form> (534)
Free Base

>  <CAS> (534)
84-26-4

>  <URL> (534)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Salicin.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    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
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (535)
765

>  <Formula> (535)
C13H18O7

>  <MolWeight> (535)
286.27782

>  <Cat> (535)
S2351

>  <Name> (535)
Salicin (Salicoside, Salicine)

>  <Synonyms> (535)
Salicoside, Salicine

>  <Target> (535)
COX

>  <Form> (535)
Free Base

>  <CAS> (535)
138-52-3

>  <URL> (535)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/04212015112D

 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> (536)
767

>  <Formula> (536)
C15H12O8

>  <MolWeight> (536)
320.25098

>  <Cat> (536)
S2399

>  <Name> (536)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (536)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (536)
Others

>  <Form> (536)
Free Base

>  <CAS> (536)
27200-12-0

>  <URL> (536)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/04212015112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    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
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (537)
768

>  <Formula> (537)
C9H9NaO5

>  <MolWeight> (537)
220.15453

>  <Cat> (537)
S2401

>  <Name> (537)
Sodium Danshensu

>  <Synonyms> (537)
N/A

>  <Target> (537)
P450

>  <Form> (537)
Sodium Salt

>  <CAS> (537)
67920-52-9

>  <URL> (537)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/04212015112D

 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> (538)
769

>  <Formula> (538)
C15H12O4

>  <MolWeight> (538)
256.25338

>  <Cat> (538)
S2404

>  <Name> (538)
Isoliquiritigenin

>  <Synonyms> (538)
N/A

>  <Target> (538)
Others

>  <Form> (538)
Free Base

>  <CAS> (538)
961-29-5

>  <URL> (538)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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
    3.6373    2.7951    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
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (539)
770

>  <Formula> (539)
C15H22N2O

>  <MolWeight> (539)
246.34798

>  <Cat> (539)
S2405

>  <Name> (539)
Sophocarpine

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <Form> (539)
Free Base

>  <CAS> (539)
6483-15-4

>  <URL> (539)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/04212015112D

 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> (540)
771

>  <Formula> (540)
C15H10O4

>  <MolWeight> (540)
254.2375

>  <Cat> (540)
S2406

>  <Name> (540)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (540)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (540)
EGFR, mTOR

>  <Form> (540)
Free Base

>  <CAS> (540)
481-74-3

>  <URL> (540)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/04212015112D

 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> (541)
772

>  <Formula> (541)
C15H24O2

>  <MolWeight> (541)
236.34986

>  <Cat> (541)
S2407

>  <Name> (541)
Curcumol

>  <Synonyms> (541)
N/A

>  <Target> (541)
JAK

>  <Form> (541)
Free Base

>  <CAS> (541)
4871-97-0

>  <URL> (541)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/04212015112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (542)
773

>  <Formula> (542)
C10H18ClN

>  <MolWeight> (542)
187.70962

>  <Cat> (542)
S2451

>  <Name> (542)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (542)
Symmetrel

>  <Target> (542)
Dopamine Receptor

>  <Form> (542)
Hydrochloride

>  <CAS> (542)
665-66-7

>  <URL> (542)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/04212015112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (543)
774

>  <Formula> (543)
C13H19Cl2NO

>  <MolWeight> (543)
276.20206

>  <Cat> (543)
S2452

>  <Name> (543)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (543)
Wellbutrin, Zyban, Budeprion

>  <Target> (543)
Dopamine Receptor

>  <Form> (543)
Hydrochloride

>  <CAS> (543)
31677-93-7

>  <URL> (543)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/04212015112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    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
  2  8  1  0  0  0  0
  3  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (544)
775

>  <Formula> (544)
C10H16ClN3O5

>  <MolWeight> (544)
293.70414

>  <Cat> (544)
S2453

>  <Name> (544)
Benserazide HCl

>  <Synonyms> (544)
Ro-4-4602

>  <Target> (544)
Dopamine Receptor

>  <Form> (544)
Hydrochloride

>  <CAS> (544)
14919-77-8

>  <URL> (544)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (545)
776

>  <Formula> (545)
C18H29ClN2O

>  <MolWeight> (545)
324.88866

>  <Cat> (545)
S2454

>  <Name> (545)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (545)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (545)
Sodium Channel

>  <Form> (545)
Hydrochloride

>  <CAS> (545)
18010-40-7

>  <URL> (545)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/04212015112D

 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
    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
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (546)
779

>  <Formula> (546)
C17H20Cl2N2S

>  <MolWeight> (546)
355.3251

>  <Cat> (546)
S2456

>  <Name> (546)
Chlorpromazine HCl

>  <Synonyms> (546)
Sonazine

>  <Target> (546)
Dopamine Receptor, Potassium Channel

>  <Form> (546)
Hydrochloride

>  <CAS> (546)
69-09-0

>  <URL> (546)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clozapine.cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    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  1  1  0  0  0  0
  6  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  7  1  0  0  0  0
  2 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  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (547)
781

>  <Formula> (547)
C18H19ClN4

>  <MolWeight> (547)
326.82326

>  <Cat> (547)
S2459

>  <Name> (547)
Clozapine (Clozaril)

>  <Synonyms> (547)
Leponex, Fazaclo

>  <Target> (547)
5-HT Receptor

>  <Form> (547)
Free Base

>  <CAS> (547)
5786-21-0

>  <URL> (547)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/04212015112D

 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
 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
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (548)
782

>  <Formula> (548)
C16H14O4

>  <MolWeight> (548)
270.27996

>  <Cat> (548)
S3942

>  <Name> (548)
Cardamonin

>  <Synonyms> (548)
Alpinetin chalcone

>  <Target> (548)
Calcium Channel

>  <Form> (548)
free base

>  <CAS> (548)
18956-16-6

>  <URL> (548)
http://selleckchem.com/products/cardamonin.html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/04212015112D

 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  1  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  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
    3.6331    3.4951    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
    8.9642    5.9849    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (549)
783

>  <Formula> (549)
C19H28O2

>  <MolWeight> (549)
288.42442

>  <Cat> (549)
S2604

>  <Name> (549)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (549)
DHEA

>  <Target> (549)
Androgen Receptor

>  <Form> (549)
Free Base

>  <CAS> (549)
53-43-0

>  <URL> (549)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Domperidone.cdx
csChFnd80/04212015112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  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  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 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  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 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 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (550)
784

>  <Formula> (550)
C22H24ClN5O2

>  <MolWeight> (550)
425.91126

>  <Cat> (550)
S2461

>  <Name> (550)
Domperidone (Motilium)

>  <Synonyms> (550)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (550)
Dopamine Receptor

>  <Form> (550)
Free Base

>  <CAS> (550)
57808-66-9

>  <URL> (550)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/04212015112D

 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
    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  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
    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
   10.8199    3.5000    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  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (551)
785

>  <Formula> (551)
C18H24O3

>  <MolWeight> (551)
288.38136

>  <Cat> (551)
S2466

>  <Name> (551)
Estriol

>  <Synonyms> (551)
Oestriol

>  <Target> (551)
Estrogen/progestogen Receptor

>  <Form> (551)
Free Base

>  <CAS> (551)
50-27-1

>  <URL> (551)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/04212015112D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9880    2.1126    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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  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
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 19 23  1  0  0  0  0
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 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (552)
788

>  <Formula> (552)
C30H60I3N3O3

>  <MolWeight> (552)
891.52911

>  <Cat> (552)
S2471

>  <Name> (552)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (552)
Flaxedil

>  <Target> (552)
AChR

>  <Form> (552)
tri-quaternary-N iodide salt

>  <CAS> (552)
65-29-2

>  <URL> (552)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (553)
789

>  <Formula> (553)
C18H22O2

>  <MolWeight> (553)
270.36608

>  <Cat> (553)
S2473

>  <Name> (553)
Hexestrol (Bibenzyl)

>  <Synonyms> (553)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (553)
Estrogen/progestogen Receptor

>  <Form> (553)
Free Base

>  <CAS> (553)
84-16-2

>  <URL> (553)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/04212015112D

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    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 14  7  1  0  0  0  0
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 19  9  1  0  0  0  0
 19 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
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 36 31  1  0  0  0  0
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M  END
>  <Mol_ID> (554)
790

>  <Formula> (554)
C29H31N7O

>  <MolWeight> (554)
493.60274

>  <Cat> (554)
S2475

>  <Name> (554)
Imatinib (STI571) 

>  <Synonyms> (554)
STI571, Glivec

>  <Form> (554)
Free Base

>  <CAS> (554)
152459-95-5

>  <URL> (554)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Manidipine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (555)
793

>  <Formula> (555)
C35H38N4O6

>  <MolWeight> (555)
610.69942

>  <Cat> (555)
S2481

>  <Name> (555)
Manidipine (Manyper)

>  <Synonyms> (555)
Artedil, Iperten 

>  <Target> (555)
Calcium Channel

>  <Form> (555)
Free Base

>  <CAS> (555)
89226-50-6

>  <URL> (555)
http://www.selleckchem.com/products/Manidipine(Manyper).html

$$$$
LY 411575.cdx
csChFnd80/04212015112D

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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (559)
797

>  <Formula> (559)
C26H35N7O2S

>  <MolWeight> (559)
509.6668

>  <Cat> (559)
S2692

>  <Name> (559)
TG101209

>  <Synonyms> (559)
N/A

>  <Target> (559)
Flt, JAK, c-RET

>  <Form> (559)
Free Base

>  <CAS> (559)
936091-14-4

>  <URL> (559)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/04212015112D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    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
   18.1272    3.8724    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
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 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 23  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (560)
799

>  <Formula> (560)
C28H21N7OS

>  <MolWeight> (560)
503.57764

>  <Cat> (560)
S2719

>  <Name> (560)
AMG 900

>  <Synonyms> (560)
N/A

>  <Target> (560)
Aurora Kinase

>  <Form> (560)
Free Base

>  <CAS> (560)
945595-80-2

>  <URL> (560)
http://www.selleckchem.com/products/amg-900.html

$$$$
Manidipine HCl.cdx
csChFnd80/04212015112D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 41  2  0  0  0  0
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 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (561)
800

>  <Formula> (561)
C35H40Cl2N4O6

>  <MolWeight> (561)
683.6213

>  <Cat> (561)
S2482

>  <Name> (561)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (561)
N/A

>  <Target> (561)
Calcium Channel

>  <Form> (561)
Dihydrochloride

>  <CAS> (561)
89226-75-5

>  <URL> (561)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$

csChFnd80/04212015112D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 10 17  2  0  0  0  0
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 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (562)
802

>  <Formula> (562)
C22H30Cl2N4O6

>  <MolWeight> (562)
517.4028

>  <Cat> (562)
S2485

>  <Name> (562)
Mitoxantrone 2HCl

>  <Synonyms> (562)
NSC-301739

>  <Target> (562)
Topoisomerase

>  <Form> (562)
Dihydrochloride

>  <CAS> (562)
70476-82-3

>  <URL> (562)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Mycophenolic acid.cdx
csChFnd80/04212015112D

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    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (563)
804

>  <Formula> (563)
C17H20O6

>  <MolWeight> (563)
320.3371

>  <Cat> (563)
S2487

>  <Name> (563)
Mycophenolic acid

>  <Synonyms> (563)
Mycophenolate, RS-61443

>  <Target> (563)
Dehydrogenase

>  <Form> (563)
Free Base

>  <CAS> (563)
24280-93-1

>  <URL> (563)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Nitrendipine.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  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
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    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    4.1927    0.0000 O   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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 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
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (564)
806

>  <Formula> (564)
C18H20N2O6

>  <MolWeight> (564)
360.3612

>  <Cat> (564)
S2491

>  <Name> (564)
Nitrendipine

>  <Synonyms> (564)
N/A

>  <Target> (564)
Calcium Channel

>  <Form> (564)
Free Base

>  <CAS> (564)
39562-70-4

>  <URL> (564)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Olanzapine.cdx
csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    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  1  1  0  0  0  0
  6  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  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (565)
808

>  <Formula> (565)
C17H20N4S

>  <MolWeight> (565)
312.4325

>  <Cat> (565)
S2493

>  <Name> (565)
Olanzapine (Zyprexa)

>  <Synonyms> (565)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (565)
5-HT Receptor, Dopamine Receptor

>  <Form> (565)
Free Base

>  <CAS> (565)
132539-06-1

>  <URL> (565)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 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
 14 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> (566)
809

>  <Formula> (566)
C21H24ClNO3

>  <MolWeight> (566)
373.87316

>  <Cat> (566)
S2494

>  <Name> (566)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (566)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (566)
Histamine Receptor

>  <Form> (566)
Hydrochloride

>  <CAS> (566)
140462-76-6

>  <URL> (566)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (567)
810

>  <Formula> (567)
C13H12N2O2

>  <MolWeight> (567)
228.24658

>  <Cat> (567)
S2496

>  <Name> (567)
Ozagrel

>  <Synonyms> (567)
OKY 046 

>  <Target> (567)
Factor Xa

>  <Form> (567)
Free Base

>  <CAS> (567)
82571-53-7

>  <URL> (567)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/04212015112D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  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 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  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
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 34 36  2  0  0  0  0
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 37 39  2  0  0  0  0
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 44 23  1  0  0  0  0
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M  END
>  <Mol_ID> (568)
811

>  <Formula> (568)
C35H60Br2N2O4

>  <MolWeight> (568)
732.6699

>  <Cat> (568)
S2497

>  <Name> (568)
Pancuronium dibromide

>  <Synonyms> (568)
N/A

>  <Target> (568)
AChR

>  <Form> (568)
di-quaternary-N bromide salt

>  <CAS> (568)
15500-66-0

>  <URL> (568)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 11 33  1  0  0  0  0
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  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (569)
812

>  <Formula> (569)
C25H17F2N5O3S

>  <MolWeight> (569)
505.4959864

>  <Cat> (569)
S2658

>  <Name> (569)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (569)
N/A 

>  <Target> (569)
PI3K, mTOR

>  <Form> (569)
Free Base

>  <CAS> (569)
1086062-66-9 

>  <URL> (569)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/04212015112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    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
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    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  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
  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
 10 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
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 16 18  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (570)
814

>  <Formula> (570)
C21H23NO4S

>  <MolWeight> (570)
385.47662

>  <Cat> (570)
S2503

>  <Name> (570)
Racecadotril (Acetorphan)

>  <Synonyms> (570)
Acetorphan

>  <Target> (570)
Opioid Receptor

>  <Form> (570)
Free Base

>  <CAS> (570)
81110-73-8

>  <URL> (570)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  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  5  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
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
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 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (571)
817

>  <Formula> (571)
C17H22BrNO4

>  <MolWeight> (571)
384.26488

>  <Cat> (571)
S2508

>  <Name> (571)
Scopolamine hydrobromide

>  <Synonyms> (571)
N/A

>  <Target> (571)
AChR

>  <Form> (571)
Hydrobromide

>  <CAS> (571)
114-49-8

>  <URL> (571)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/04212015112D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    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
  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
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (572)
818

>  <Formula> (572)
C12H21ClN2O3S

>  <MolWeight> (572)
308.82474

>  <Cat> (572)
S2509

>  <Name> (572)
Sotalol HCl

>  <Synonyms> (572)
Sotalex

>  <Target> (572)
Adrenergic Receptor

>  <Form> (572)
Hydrochloride

>  <CAS> (572)
959-24-0

>  <URL> (572)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    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
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  6  1  1  0  0  0  0
  3  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  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  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
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (573)
821

>  <Formula> (573)
C21H26ClN

>  <MolWeight> (573)
327.89084

>  <Cat> (573)
S2557

>  <Name> (573)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (573)
Zabel

>  <Target> (573)
Antifection

>  <Form> (573)
Hydrochloride

>  <CAS> (573)
78628-80-5

>  <URL> (573)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/04212015112D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (574)
822

>  <Formula> (574)
C23H39ClN6O7S

>  <MolWeight> (574)
579.10976

>  <Cat> (574)
S2515

>  <Name> (574)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (574)
Levitra 

>  <Target> (574)
PDE

>  <Form> (574)
Hydrochloride trihydrate

>  <CAS> (574)
224785-90-4

>  <URL> (574)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (575)
823

>  <Formula> (575)
C20H24ClN

>  <MolWeight> (575)
313.86426

>  <Cat> (575)
S2517

>  <Name> (575)
Maprotiline hydrochloride

>  <Synonyms> (575)
Deprilept, Ludiomil, Psymion

>  <Target> (575)
Reuptake inhibitor

>  <Form> (575)
Hydrochloride

>  <CAS> (575)
10347-81-6

>  <URL> (575)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Asaraldehyde.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    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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  1  7  1  0  0  0  0
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  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
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  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (576)
831

>  <Formula> (576)
C10H12O4

>  <MolWeight> (576)
196.19988

>  <Cat> (576)
S2531

>  <Name> (576)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (576)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (576)
COX

>  <Form> (576)
Free Base

>  <CAS> (576)
4460-86-0 

>  <URL> (576)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
untitled.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    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  1  0  0  0  0
  8 13  2  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
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (577)
838

>  <Formula> (577)
C19H18ClN3O5S

>  <MolWeight> (577)
435.88132

>  <Cat> (577)
S3002

>  <Name> (577)
Rivaroxaban (Xarelto)

>  <Synonyms> (577)
N/A 

>  <Target> (577)
Factor Xa

>  <Form> (577)
Free Base

>  <CAS> (577)
366789-02-8

>  <URL> (577)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/04212015112D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (578)
839

>  <Formula> (578)
C19H34ClNO2

>  <MolWeight> (578)
343.93176

>  <Cat> (578)
S5002

>  <Name> (578)
Fingolimod (FTY720) HCl

>  <Synonyms> (578)
Gilenia 

>  <Target> (578)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (578)
Hydrochloride

>  <URL> (578)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/04212015112D

 57 60  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    4.8497    4.9000    0.0000 O   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
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    7.2746    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  0  0  0  0  0  0  0  0  0  0
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   11.2046    3.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
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 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
 32 37  1  1  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 49 50  1  0  0  0  0
 38 51  1  1  0  0  0
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 40 53  1  6  0  0  0
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M  END
>  <Mol_ID> (579)
840

>  <Formula> (579)
C43H68ClNO11

>  <MolWeight> (579)
810.45312

>  <Cat> (579)
S5004

>  <Name> (579)
Pimecrolimus

>  <Synonyms> (579)
Elidel, SDZ-ASM-981

>  <Target> (579)
Others

>  <Form> (579)
Free Base

>  <CAS> (579)
137071-32-0

>  <URL> (579)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
CAL-1011.cdx
csChFnd80/04212015112D

 31 35  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> (580)
843

>  <Formula> (580)
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 22  4  1  0  0  0  0
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M  END
>  <Mol_ID> (584)
847

>  <Formula> (584)
C20H16ClN5O3

>  <MolWeight> (584)
409.82574

>  <Cat> (584)
S2231

>  <Name> (584)
Telatinib (BAY 57-9352)

>  <Synonyms> (584)
N/A 

>  <Target> (584)
VEGFR, PDGFR, c-Kit

>  <Form> (584)
Free Base

>  <CAS> (584)
332012-40-5

>  <URL> (584)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (585)
849

>  <Formula> (585)
C19H24Cl2N2

>  <MolWeight> (585)
351.31326

>  <Cat> (585)
S2541

>  <Name> (585)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (585)
Anafranil

>  <Target> (585)
5-HT Receptor

>  <Form> (585)
Hydrochloride

>  <CAS> (585)
17321-77-6

>  <URL> (585)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04212015112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (586)
852

>  <Formula> (586)
C10H16ClN5

>  <MolWeight> (586)
241.72054

>  <Cat> (586)
S2542

>  <Name> (586)
Phenformin hydrochloride 

>  <Synonyms> (586)
N/A

>  <Target> (586)
AMPK

>  <Form> (586)
Hydrochloride 

>  <CAS> (586)
834-28-6

>  <URL> (586)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
AZD5438.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (587)
854

>  <Formula> (587)
C18H21N5O2S

>  <MolWeight> (587)
371.45664

>  <Cat> (587)
S2621

>  <Name> (587)
AZD5438

>  <Synonyms> (587)
N/A 

>  <Target> (587)
CDK

>  <Form> (587)
Free Base

>  <CAS> (587)
602306-29-6 

>  <URL> (587)
http://www.selleckchem.com/products/AZD5438.html

$$$$
CK-1827452.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (588)
855

>  <Formula> (588)
C20H24FN5O3

>  <MolWeight> (588)
401.4346632

>  <Cat> (588)
S2623

>  <Name> (588)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (588)
CK-1827452, CK1827452 

>  <Target> (588)
ATPase

>  <Form> (588)
Free Base

>  <CAS> (588)
873697-71-3

>  <URL> (588)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (589)
856

>  <Formula> (589)
C26H41N3O5

>  <MolWeight> (589)
475.62084

>  <Cat> (589)
S2619

>  <Name> (589)
MG-132

>  <Synonyms> (589)
N/A 

>  <Target> (589)
Proteasome

>  <Form> (589)
Free Base

>  <CAS> (589)
133407-82-6 

>  <URL> (589)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/04212015112D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  1  0  0  0
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M  END
>  <Mol_ID> (590)
857

>  <Formula> (590)
C21H22N6O3

>  <MolWeight> (590)
406.43778

>  <Cat> (590)
S2624

>  <Name> (590)
OSI-027

>  <Synonyms> (590)
N/A 

>  <Target> (590)
mTOR

>  <Form> (590)
Free Base

>  <CAS> (590)
936890-98-1

>  <URL> (590)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04212015112D

 24 28  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (591)
858

>  <Formula> (591)
C17H17N7

>  <MolWeight> (591)
319.36378

>  <Cat> (591)
S2622

>  <Name> (591)
PP-121

>  <Synonyms> (591)
N/A

>  <Target> (591)
DNA-PK, mTOR, PDGF

>  <Form> (591)
Free Base

>  <CAS> (591)
1092788-83-4

>  <URL> (591)
http://www.selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (592)
859

>  <Formula> (592)
C25H30ClNO3

>  <MolWeight> (592)
427.9636

>  <Cat> (592)
S2549

>  <Name> (592)
Trospium chloride (Sanctura)

>  <Synonyms> (592)
Sanctura

>  <Target> (592)
AChR

>  <Form> (592)
quaternary-N chloride salt

>  <CAS> (592)
10405-02-4

>  <URL> (592)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/04212015112D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (593)
860

>  <Formula> (593)
C26H37NO7

>  <MolWeight> (593)
475.57448

>  <Cat> (593)
S2550

>  <Name> (593)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (593)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (593)
AChR

>  <Form> (593)
Tartrate 

>  <CAS> (593)
124937-52-6

>  <URL> (593)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (594)
866

>  <Formula> (594)
C11H18ClNO3

>  <MolWeight> (594)
247.71852

>  <Cat> (594)
S2566

>  <Name> (594)
Isoprenaline hydrochloride

>  <Synonyms> (594)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (594)
Adrenergic Receptor

>  <Form> (594)
Hydrochloride

>  <CAS> (594)
51-30-9

>  <URL> (594)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
BKM-120.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (595)
868

>  <Formula> (595)
C18H21F3N6O2

>  <MolWeight> (595)
410.3935496

>  <Cat> (595)
S2247

>  <Name> (595)
BKM120 (NVP-BKM120)

>  <Synonyms> (595)
N/A 

>  <Target> (595)
PI3K

>  <Form> (595)
Free Base

>  <CAS> (595)
944396-07-0

>  <URL> (595)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (596)
869

>  <Formula> (596)
C19H12ClN3O2

>  <MolWeight> (596)
349.77048

>  <Cat> (596)
S2248

>  <Name> (596)
cx-4945 (Silmitasertib)

>  <Synonyms> (596)
N/A 

>  <Target> (596)
PKC

>  <Form> (596)
Free Base

>  <CAS> (596)
1009820-21-6

>  <URL> (596)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (597)
871

>  <Formula> (597)
C22H19N5O

>  <MolWeight> (597)
369.41916

>  <Cat> (597)
S2230

>  <Name> (597)
Galunisertib (LY2157299)

>  <Synonyms> (597)
N/A 

>  <Target> (597)
TGF-beta/Smad

>  <Form> (597)
Free Base

>  <CAS> (597)
700874-72-2

>  <URL> (597)
http://www.selleckchem.com/products/ly2157299.html

$$$$
TAK733.cdx
csChFnd80/04212015112D

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mTOR

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Free Base

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1144068-46-1

>  <URL> (619)
http://www.selleckchem.com/products/wye-125132.html

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IGF-1R

>  <Form> (620)
Free Base

>  <CAS> (620)
1001350-96-4

>  <URL> (620)
http://www.selleckchem.com/products/BMS-754807.html

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>  <Target> (621)
IL Receptor

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Tosylate

>  <CAS> (621)
94055-76-2

>  <URL> (621)
http://www.selleckchem.com/products/suplatast-tosilate.html

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>  <CAS> (622)
601514-19-6

>  <URL> (622)
http://www.selleckchem.com/products/TWS119.html

$$$$
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 17 18  2  0  0  0  0
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 23 20  1  0  0  0  0
 18 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  6  0  0  0
M  END
>  <Mol_ID> (623)
904

>  <Formula> (623)
C25H26ClN5O3

>  <MolWeight> (623)
479.95864

>  <Cat> (623)
S1012

>  <Name> (623)
BMS-536924

>  <Synonyms> (623)
N/A 

>  <Target> (623)
IGF-1R

>  <Form> (623)
Free Base

>  <CAS> (623)
468740-43-4

>  <URL> (623)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    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  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  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
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  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 18  1  0  0  0  0
 18 17  1  1  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (624)
905

>  <Formula> (624)
C21H27N7O3

>  <MolWeight> (624)
425.48418

>  <Cat> (624)
S1113

>  <Name> (624)
GSK690693

>  <Synonyms> (624)
N/A

>  <Target> (624)
Akt

>  <Form> (624)
Free Base

>  <CAS> (624)
937174-76-0

>  <URL> (624)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/04212015112D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7792    6.8885    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  2  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
  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  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 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 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (625)
907

>  <Formula> (625)
C20H24O9

>  <MolWeight> (625)
408.39916

>  <Cat> (625)
S2026

>  <Name> (625)
Ginkgolide A

>  <Synonyms> (625)
BN52020

>  <Target> (625)
GABA Receptor

>  <Form> (625)
Free Base

>  <CAS> (625)
15291-75-5

>  <URL> (625)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/04212015112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    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
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   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
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   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    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
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 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 17  1  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
M  END
>  <Mol_ID> (626)
908

>  <Formula> (626)
C21H20O6

>  <MolWeight> (626)
368.3799

>  <Cat> (626)
S1848

>  <Name> (626)
Curcumin

>  <Synonyms> (626)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (626)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (626)
Free Base

>  <CAS> (626)
458-37-7

>  <URL> (626)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  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
 13 17  1  0  0  0  0
 12 15  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  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
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (627)
909

>  <Formula> (627)
C20H22N2O6

>  <MolWeight> (627)
386.39848

>  <Cat> (627)
S2813

>  <Name> (627)
Ciproxifan Maleate

>  <Synonyms> (627)
FUB 359

>  <Target> (627)
Histamine Receptor 

>  <Form> (627)
Maleate

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184025-19-2

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911222-45-2

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780757-88-2

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http://www.selleckchem.com/products/icg-001.html

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1196109-52-0

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http://www.selleckchem.com/products/pf-3845.html

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HSP

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908115-27-5

>  <URL> (633)
http://www.selleckchem.com/products/pf-04929113.html

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5-HT Receptor

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>  <CAS> (634)
21102-95-4

>  <URL> (634)
http://www.selleckchem.com/products/bmy-7378.html

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M  END
>  <Mol_ID> (635)
921

>  <Formula> (635)
C32H34Cl2N4O4S

>  <MolWeight> (635)
641.60776

>  <Cat> (635)
S1070

>  <Name> (635)
PHA-665752

>  <Synonyms> (635)
N/A 

>  <Target> (635)
c-Met

>  <Form> (635)
Free Base

>  <CAS> (635)
477575-56-7

>  <URL> (635)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (636)
923

>  <Formula> (636)
C29H40N2O9

>  <MolWeight> (636)
560.6359

>  <Cat> (636)
S2713

>  <Name> (636)
Geldanamycin

>  <Synonyms> (636)
N/A

>  <Target> (636)
HSP

>  <Form> (636)
Free Base

>  <CAS> (636)
30562-34-6

>  <URL> (636)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
BRL15572.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (637)
925

>  <Formula> (637)
C25H29Cl3N2O

>  <MolWeight> (637)
479.86956

>  <Cat> (637)
S2677

>  <Name> (637)
BRL-15572

>  <Synonyms> (637)
N/A

>  <Target> (637)
5-HT Receptor

>  <Form> (637)
Dihydrochloride

>  <CAS> (637)
193611-72-2

>  <URL> (637)
http://www.selleckchem.com/products/brl-15572.html

$$$$
KX2-391.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (638)
926

>  <Formula> (638)
C26H29N3O3

>  <MolWeight> (638)
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IGF-1, ALK

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1116235-97-2

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244218-51-7

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934

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AZ 3146

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N/A

>  <Target> (646)
Kinesin

>  <Form> (646)
Free Base

>  <CAS> (646)
1124329-14-1

>  <URL> (646)
http://www.selleckchem.com/products/az-3146.html

$$$$
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N/A

>  <Target> (647)
PI3K, mTOR

>  <Form> (647)
Free Base

>  <CAS> (647)
1007207-67-1

>  <URL> (647)
http://www.selleckchem.com/products/ch5132799.html

$$$$
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>  <Mol_ID> (648)
936

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C23H30N8O3S

>  <MolWeight> (648)
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>  <Cat> (648)
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>  <Name> (648)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (648)
N/A 

>  <Target> (648)
mTOR, PI3K

>  <Form> (648)
Free Base

>  <CAS> (648)
1032754-93-0

>  <URL> (648)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (649)
937

>  <Formula> (649)
C14H16ClF2N3S

>  <MolWeight> (649)
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>  <Cat> (649)
S2695

>  <Name> (649)
Nepicastat hydrochloride

>  <Synonyms> (649)
SYN117

>  <Target> (649)
Hydroxylase

>  <Form> (649)
Hydrochloride

>  <CAS> (649)
170151-24-3

>  <URL> (649)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/04212015112D

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S2585

>  <Name> (650)
Brompheniramine hydrogen maleate

>  <Synonyms> (650)
N/A

>  <Target> (650)
Histamine Receptor

>  <Form> (650)
Maleate

>  <CAS> (650)
980-71-2

>  <URL> (650)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    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
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 28 23  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (651)
939

>  <Formula> (651)
C24H26N2O4

>  <MolWeight> (651)
406.47424

>  <Cat> (651)
S1831

>  <Name> (651)
Carvedilol

>  <Synonyms> (651)
Coreg, Dilatrend

>  <Target> (651)
Adrenergic Receptor

>  <Form> (651)
Free Base

>  <CAS> (651)
72956-09-3

>  <URL> (651)
http://www.selleckchem.com/products/carvedilol.html

$$$$

csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (652)
943

>  <Formula> (652)
C16H25ClN2O

>  <MolWeight> (652)
296.8355

>  <Cat> (652)
S3189

>  <Name> (652)
Ropinirole HCl

>  <Synonyms> (652)
N/A 

>  <Target> (652)
Dopamine Receptor

>  <Form> (652)
HCl

>  <CAS> (652)
91374-20-8

>  <URL> (652)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (653)
945

>  <Formula> (653)
C21H21Cl2NO5

>  <MolWeight> (653)
438.30114

>  <Cat> (653)
S2679

>  <Name> (653)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (653)
N/A

>  <Target> (653)
CDK

>  <Form> (653)
Hydrochloride

>  <CAS> (653)
131740-09-5

>  <URL> (653)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (654)
946

>  <Formula> (654)
C22H19BrF2N2O3

>  <MolWeight> (654)
477.2986664

>  <Cat> (654)
S2726

>  <Name> (654)
PH-797804

>  <Synonyms> (654)
N/A

>  <Target> (654)
p38 MAPK

>  <Form> (654)
Free Base

>  <CAS> (654)
586379-66-0

>  <URL> (654)
http://www.selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/04212015112D

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N/A

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EGFR

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Free Base

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1110813-31-4

>  <URL> (655)
http://www.selleckchem.com/products/pf299804.html

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N/A

>  <Target> (656)
GSK-3

>  <Form> (656)
Free Base

>  <CAS> (656)
264218-23-7

>  <URL> (656)
http://www.selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/04212015112D

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>  <Formula> (657)
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>  <Cat> (657)
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>  <Synonyms> (657)
N/A 

>  <Target> (657)
mTOR 

>  <Form> (657)
Free Base

>  <CAS> (657)
1224844-38-5

>  <URL> (657)
http://www.selleckchem.com/products/ink128.html

$$$$
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>  <Formula> (658)
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>  <Cat> (658)
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>  <Synonyms> (658)
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>  <Target> (658)
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>  <Form> (658)
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>  <CAS> (658)
668270-12-0

>  <URL> (658)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
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M  END
>  <Mol_ID> (659)
951

>  <Formula> (659)
C21H28N6O2

>  <MolWeight> (659)
396.48602

>  <Cat> (659)
S2768

>  <Name> (659)
Dinaciclib (SCH727965)

>  <Synonyms> (659)
N/A 

>  <Target> (659)
CDK

>  <Form> (659)
Free Base

>  <CAS> (659)
779353-01-4

>  <URL> (659)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (660)
952

>  <Formula> (660)
C22H21ClFN3O3S

>  <MolWeight> (660)
461.9368432

>  <Cat> (660)
S2770

>  <Name> (660)
MK-5108 (VX-689)

>  <Synonyms> (660)
N/A 

>  <Target> (660)
Aurora Kinase

>  <Form> (660)
Free Base

>  <CAS> (660)
1010085-13-8

>  <URL> (660)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (661)
953

>  <Formula> (661)
C26H29N5O2

>  <MolWeight> (661)
443.54076

>  <Cat> (661)
S2730

>  <Name> (661)
Crenolanib (CP-868596)

>  <Synonyms> (661)
N/A 

>  <Target> (661)
PDGFR

>  <Form> (661)
Free Base

>  <CAS> (661)
670220-88-9

>  <URL> (661)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (662)
956

>  <Formula> (662)
C29H30N6O6

>  <MolWeight> (662)
558.5851

>  <Cat> (662)
S1604

>  <Name> (662)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (662)
Olmetec 

>  <Target> (662)
RAAS

>  <Form> (662)
Free Base

>  <CAS> (662)
144689-63-4

>  <URL> (662)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/04212015112D

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   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    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
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  3  1  0  0  0  0
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 14 15  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (663)
957

>  <Formula> (663)
C23H28N4O2

>  <MolWeight> (663)
392.49402

>  <Cat> (663)
S2738

>  <Name> (663)
PAC-1

>  <Synonyms> (663)
Procaspase activating compound 1

>  <Target> (663)
Caspase

>  <Form> (663)
Free Base

>  <CAS> (663)
315183-21-2

>  <URL> (663)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04212015112D

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    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2640    8.4940    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
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (664)
959

>  <Formula> (664)
C20H22ClN3O2

>  <MolWeight> (664)
371.86058

>  <Cat> (664)
S2627

>  <Name> (664)
Tubastatin A hydrochloride

>  <Synonyms> (664)
N/A

>  <Target> (664)
HDAC

>  <Form> (664)
Hydrochloride

>  <CAS> (664)
1310693-92-5

>  <URL> (664)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (665)
960

>  <Formula> (665)
C16H14ClN3O2

>  <MolWeight> (665)
315.75426

>  <Cat> (665)
S2728

>  <Name> (665)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (665)
Tyrphostin AG-1478

>  <Target> (665)
EGFR

>  <Form> (665)
Free Base

>  <CAS> (665)
153436-53-4

>  <URL> (665)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/04212015112D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (666)
961

>  <Formula> (666)
C22H27N5O4

>  <MolWeight> (666)
425.48088

>  <Cat> (666)
S2743

>  <Name> (666)
PF-04691502

>  <Synonyms> (666)
N/A

>  <Target> (666)
mTOR, PI3K, Akt

>  <Form> (666)
Free Base

>  <CAS> (666)
1013101-36-4 

>  <URL> (666)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/04212015112D

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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 34 29  1  0  0  0  0
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M  END
>  <Mol_ID> (667)
963

>  <Formula> (667)
C28H32ClN3O6

>  <MolWeight> (667)
542.02318

>  <Cat> (667)
S2017

>  <Name> (667)
Benidipine hydrochloride

>  <Synonyms> (667)
N/A

>  <Target> (667)
calcium channel

>  <Form> (667)
Hydrochloride

>  <CAS> (667)
91599-74-5

>  <URL> (667)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
RS-127445.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (668)
965

>  <Formula> (668)
C17H16FN3

>  <MolWeight> (668)
281.3274432

>  <Cat> (668)
S2698

>  <Name> (668)
RS-127445

>  <Synonyms> (668)
N/A

>  <Target> (668)
5-HT Receptor

>  <Form> (668)
Free Base

>  <CAS> (668)
199864-87-3

>  <URL> (668)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    4.7320    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  7  1  0  0  0  0
  7  1  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  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
  4 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  5  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
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (669)
968

>  <Formula> (669)
C23H23NO5S

>  <MolWeight> (669)
425.49742

>  <Cat> (669)
S2024

>  <Name> (669)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (669)
N/A 

>  <Target> (669)
Histamine Receptor

>  <Form> (669)
Fumarate 

>  <CAS> (669)
34580-14-8

>  <URL> (669)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/04212015112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    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
  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  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
 15 16  1  0  0  0  0
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 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (670)
969

>  <Formula> (670)
C26H33NO6

>  <MolWeight> (670)
455.54332

>  <Cat> (670)
S1994

>  <Name> (670)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (670)
Lacipil, Motens

>  <Target> (670)
Calcium Channel 

>  <Form> (670)
Free Base

>  <CAS> (670)
103890-78-4

>  <URL> (670)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/04212015112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    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  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  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  7  1  0  0  0  0
  2 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  3  1  0  0  0  0
  4 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  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (671)
970

>  <Formula> (671)
C17H19N3

>  <MolWeight> (671)
265.35286

>  <Cat> (671)
S2016

>  <Name> (671)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (671)
N/A 

>  <Target> (671)
5-HT Receptor

>  <Form> (671)
Free Base

>  <CAS> (671)
85650-52-8 

>  <URL> (671)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/04212015112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  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
  5 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
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (672)
974

>  <Formula> (672)
C15H25ClN2O2

>  <MolWeight> (672)
300.8242

>  <Cat> (672)
S2573

>  <Name> (672)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (672)
N/A 

>  <Target> (672)
Calcium Channel

>  <Form> (672)
Hydrochloride 

>  <CAS> (672)
136-47-0

>  <URL> (672)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (673)
975

>  <Formula> (673)
C20H30ClN5O3

>  <MolWeight> (673)
423.9369

>  <Cat> (673)
S2025

>  <Name> (673)
Urapidil hydrochloride

>  <Synonyms> (673)
N/A

>  <Target> (673)
5-HT Receptor

>  <Form> (673)
Hydrochloride

>  <CAS> (673)
64887-14-5

>  <URL> (673)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Albendazole oxide.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (674)
976

>  <Formula> (674)
C12H15N3O3S

>  <MolWeight> (674)
281.3308

>  <Cat> (674)
S1836

>  <Name> (674)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (674)
N/A 

>  <Target> (674)
Microtubule Associated

>  <Form> (674)
Free Base

>  <CAS> (674)
54029-12-8

>  <URL> (674)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Bifonazole.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    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
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    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
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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  9  1  0  0  0  0
  8 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  8  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
M  END
>  <Mol_ID> (675)
979

>  <Formula> (675)
C22H18N2

>  <MolWeight> (675)
310.39172

>  <Cat> (675)
S1854

>  <Name> (675)
Bifonazole

>  <Synonyms> (675)
N/A

>  <Target> (675)
Antifection

>  <Form> (675)
Free Base

>  <CAS> (675)
60628-96-8

>  <URL> (675)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    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
    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
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  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  1  1  0  0  0  0
  3 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  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  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
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (676)
982

>  <Formula> (676)
C18H23N3O4S

>  <MolWeight> (676)
377.45792

>  <Cat> (676)
S2038

>  <Name> (676)
Phentolamine Mesylate 

>  <Synonyms> (676)
Regitine

>  <Target> (676)
adrenergic receptor

>  <Form> (676)
Mesylate 

>  <CAS> (676)
65-28-1

>  <URL> (676)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  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
    0.0000    1.5041    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
    5.3137    0.6321    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  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  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
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (677)
984

>  <Formula> (677)
C9H12N2O6

>  <MolWeight> (677)
244.20138

>  <Cat> (677)
S2029

>  <Name> (677)
Uridine

>  <Synonyms> (677)
N/A

>  <Target> (677)
DNA/RNA Synthesis

>  <Form> (677)
Free Base

>  <CAS> (677)
58-96-8

>  <URL> (677)
http://www.selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/04212015112D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (678)
985

>  <Formula> (678)
C18H28N2O7

>  <MolWeight> (678)
384.42412

>  <Cat> (678)
S1657

>  <Name> (678)
Enalaprilat dihydrate

>  <Synonyms> (678)
N/A

>  <Target> (678)
RAAS

>  <Form> (678)
Dihydrate

>  <CAS> (678)
84680-54-6 

>  <URL> (678)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Acemetacin.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 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
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 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 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (679)
987

>  <Formula> (679)
C21H18ClNO6

>  <MolWeight> (679)
415.82372

>  <Cat> (679)
S2602

>  <Name> (679)
Acemetacin (Emflex)

>  <Synonyms> (679)
N/A 

>  <Target> (679)
COX

>  <Form> (679)
Free Base

>  <CAS> (679)
53164-05-9

>  <URL> (679)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    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    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    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
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (680)
990

>  <Formula> (680)
C17H26ClNO4

>  <MolWeight> (680)
343.84564

>  <Cat> (680)
S2607

>  <Name> (680)
Buflomedil HCl

>  <Synonyms> (680)
N/A

>  <Target> (680)
Adrenergic Receptor

>  <Form> (680)
Hydrochloride

>  <CAS> (680)
35543-24-9

>  <URL> (680)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Lonidamine.cdx
csChFnd80/04212015112D

 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
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 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
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6556    7.1180    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
  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
 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
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (681)
992

>  <Formula> (681)
C15H10Cl2N2O2

>  <MolWeight> (681)
321.1581

>  <Cat> (681)
S2610

>  <Name> (681)
Lonidamine

>  <Synonyms> (681)
N/A

>  <Target> (681)
Others

>  <Form> (681)
Free Base

>  <CAS> (681)
50264-69-2

>  <URL> (681)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Tolfenamic acid.cdx
csChFnd80/04212015112D

 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
    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
    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
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    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
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   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
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  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  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (682)
999

>  <Formula> (682)
C14H12ClNO2

>  <MolWeight> (682)
261.70358

>  <Cat> (682)
S1959

>  <Name> (682)
Tolfenamic acid

>  <Synonyms> (682)
N/A

>  <Target> (682)
COX

>  <Form> (682)
Free Base

>  <CAS> (682)
13710-19-5

>  <URL> (682)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0912    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    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
  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  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 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  2  0  0  0  0
 26  4  1  0  0  0  0
 25 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 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (683)
1000

>  <Formula> (683)
C26H25ClN2O3

>  <MolWeight> (683)
448.9413

>  <Cat> (683)
S2593

>  <Name> (683)
Tolvaptan (OPC-41061)

>  <Synonyms> (683)
Samsca 

>  <Target> (683)
Estrogen/progestogen Receptor

>  <Form> (683)
Free Base

>  <CAS> (683)
150683-30-0

>  <URL> (683)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (684)
1001

>  <Formula> (684)
C10H13N5O4

>  <MolWeight> (684)
267.24132

>  <Cat> (684)
S2579

>  <Name> (684)
Zidovudine (Retrovir)

>  <Synonyms> (684)
azidothymidine

>  <Target> (684)
Reverse Transcriptase

>  <Form> (684)
Free Base

>  <CAS> (684)
30516-87-1

>  <URL> (684)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/04212015112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2413    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4538    7.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   10.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    6.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   11.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   11.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    6.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    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  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
  4 11  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 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
 14 30  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (685)
1002

>  <Formula> (685)
C29H36O10

>  <MolWeight> (685)
544.59014

>  <Cat> (685)
S2409

>  <Name> (685)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (685)
N/A 

>  <Target> (685)
Others

>  <Form> (685)
Free Base

>  <CAS> (685)
32981-86-5

>  <URL> (685)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/04212015112D

 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
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8578    7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  8  9  1  0  0  0  0
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 14 10  1  6  0  0  0
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 25 14  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
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 30 35  1  1  0  0  0
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 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
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M  END
>  <Mol_ID> (686)
1003

>  <Formula> (686)
C45H53NO14

>  <MolWeight> (686)
831.90062

>  <Cat> (686)
S2408

>  <Name> (686)
Cephalomannine

>  <Synonyms> (686)
N/A

>  <Target> (686)
Others

>  <Form> (686)
Free Base

>  <CAS> (686)
71610-00-9

>  <URL> (686)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2879    0.0000 O   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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  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (687)
1004

>  <Formula> (687)
C11H14O5

>  <MolWeight> (687)
226.22586

>  <Cat> (687)
S2412

>  <Name> (687)
Genipin

>  <Synonyms> (687)
N/A

>  <Target> (687)
Others

>  <Form> (687)
Free Base

>  <CAS> (687)
6902-77-8

>  <URL> (687)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
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 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 18 10  1  0  0  0  0
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 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (688)
1005

>  <Formula> (688)
C17H24O10

>  <MolWeight> (688)
388.36646

>  <Cat> (688)
S2411

>  <Name> (688)
Geniposide

>  <Synonyms> (688)
N/A

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
24512-63-8

>  <URL> (688)
http://www.selleckchem.com/products/geniposide.html

$$$$
Gliclazide.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1268    5.5214    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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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 13  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (689)
1007

>  <Formula> (689)
C15H21N3O3S

>  <MolWeight> (689)
323.41054

>  <Cat> (689)
S2601

>  <Name> (689)
Gliclazide (Diamicron)

>  <Synonyms> (689)
N/A 

>  <Target> (689)
Potassium Channel

>  <Form> (689)
Free Base

>  <CAS> (689)
21187-98-4

>  <URL> (689)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/04212015112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 20  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (690)
1010

>  <Formula> (690)
C25H31ClN2O5

>  <MolWeight> (690)
474.97704

>  <Cat> (690)
S2581

>  <Name> (690)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (690)
N/A 

>  <Target> (690)
RAAS

>  <Form> (690)
Hydrochloride

>  <CAS> (690)
82586-55-8

>  <URL> (690)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Atracurium besylate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (691)
1012

>  <Formula> (691)
C65H82N2O18S2

>  <MolWeight> (691)
1243.47918

>  <Cat> (691)
S1832

>  <Name> (691)
Atracurium besylate

>  <Synonyms> (691)
N/A

>  <Target> (691)
AChR

>  <Form> (691)
Dibesylate

>  <CAS> (691)
64228-81-5

>  <URL> (691)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (692)
1013

>  <Formula> (692)
C9H15NO3S

>  <MolWeight> (692)
217.2853

>  <Cat> (692)
S2051

>  <Name> (692)
Captopril (Capoten)

>  <Synonyms> (692)
N/A 

>  <Target> (692)
RAAS

>  <Form> (692)
Free Base

>  <CAS> (692)
62571-86-2

>  <URL> (692)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/04212015112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (693)
1014

>  <Formula> (693)
C21H22ClN

>  <MolWeight> (693)
323.85908

>  <Cat> (693)
S2044

>  <Name> (693)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (693)
N/A 

>  <Target> (693)
Histamine Receptor

>  <Form> (693)
Hydrochloride

>  <CAS> (693)
969-33-5 

>  <URL> (693)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/04212015112D

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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    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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 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
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 12 25  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (694)
1015

>  <Formula> (694)
C24H29ClO4

>  <MolWeight> (694)
416.93766

>  <Cat> (694)
S2042

>  <Name> (694)
Cyproterone acetate

>  <Synonyms> (694)
N/A

>  <Target> (694)
Androgen Receptor/P450

>  <Form> (694)
Free Base

>  <CAS> (694)
427-51-0

>  <URL> (694)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Gimeracil.cdx
csChFnd80/04212015112D

  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 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
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    2.4207    2.8000    0.0000 C   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
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (695)
1018

>  <Formula> (695)
C5H4ClNO2

>  <MolWeight> (695)
145.54376

>  <Cat> (695)
S2055

>  <Name> (695)
Gimeracil

>  <Synonyms> (695)
N/A

>  <Target> (695)
Dehydrogenase

>  <Form> (695)
Free Base

>  <CAS> (695)
103766-25-2

>  <URL> (695)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/04212015112D

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    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (696)
1019

>  <Formula> (696)
C12H22ClN

>  <MolWeight> (696)
215.76278

>  <Cat> (696)
S2043

>  <Name> (696)
Memantine hydrochloride (Namenda)

>  <Synonyms> (696)
N/A 

>  <Target> (696)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (696)
Hydrochloride

>  <CAS> (696)
41100-52-1

>  <URL> (696)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/04212015112D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    2.7655    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2190    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
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20  8  1  0  0  0  0
 18 21  1  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> (697)
1020

>  <Formula> (697)
C19H19N5OS

>  <MolWeight> (697)
365.45206

>  <Cat> (697)
S2828

>  <Name> (697)
JNJ 1661010

>  <Synonyms> (697)
N/A 

>  <Target> (697)
FAAH

>  <Form> (697)
Free Base

>  <CAS> (697)
681136-29-8

>  <URL> (697)
http://www.selleckchem.com/products/jnj-1661010.html

$$$$
ML133 HCL.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1021

>  <Formula> (698)
C19H20ClNO

>  <MolWeight> (698)
313.8212

>  <Cat> (698)
S2825

>  <Name> (698)
ML133 HCL

>  <Synonyms> (698)
N/A 

>  <Target> (698)
Potassium Channel

>  <Form> (698)
Hydrochloride

>  <CAS> (698)
1222781-70-5

>  <URL> (698)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/04212015112D

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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
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 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (699)
1022

>  <Formula> (699)
C24H27N5O2

>  <MolWeight> (699)
417.50348

>  <Cat> (699)
S1536

>  <Name> (699)
CP 673451

>  <Synonyms> (699)
CP673451 

>  <Target> (699)
Others

>  <Form> (699)
Free Base

>  <CAS> (699)
343787-29-1

>  <URL> (699)
http://www.selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   10.8993    2.1000    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (700)
1023

>  <Formula> (700)
C15H14F2N4S

>  <MolWeight> (700)
320.3602664

>  <Cat> (700)
S1528

>  <Name> (700)
LY2811376

>  <Synonyms> (700)
LY 2811376 

>  <Target> (700)
5-alpha Reductase

>  <Form> (700)
Free Base

>  <CAS> (700)
1194044-20-6

>  <URL> (700)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (701)
1024

>  <Formula> (701)
C13H10N2O4

>  <MolWeight> (701)
258.2295

>  <Cat> (701)
S1193

>  <Name> (701)
Thalidomide

>  <Synonyms> (701)
Thalomid 

>  <Target> (701)
E3 Ligase ,TNF-alpha

>  <Form> (701)
Free Base

>  <CAS> (701)
50-35-1

>  <URL> (701)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/04212015112D

 31 34  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
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    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
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  3  4  1  0  0  0  0
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  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
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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
  2 18  2  0  0  0  0
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  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
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 22 24  2  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (702)
1025

>  <Formula> (702)
C23H36N2O2

>  <MolWeight> (702)
372.54414

>  <Cat> (702)
S1197

>  <Name> (702)
Finasteride

>  <Synonyms> (702)
N/A 

>  <Target> (702)
5-alpha Reductase

>  <Form> (702)
Free Base

>  <CAS> (702)
98319-26-7

>  <URL> (702)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/04212015112D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    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
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (703)
1026

>  <Formula> (703)
C22H35NO8

>  <MolWeight> (703)
441.5152

>  <Cat> (703)
S1206

>  <Name> (703)
Bisoprolol fumarate

>  <Synonyms> (703)
EMD33512

>  <Target> (703)
Adrenergic Receptor

>  <Form> (703)
fumarate

>  <CAS> (703)
104344-23-2

>  <URL> (703)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Entecavir hydrate.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (704)
1028

>  <Formula> (704)
C12H17N5O4

>  <MolWeight> (704)
295.29448

>  <Cat> (704)
S1252

>  <Name> (704)
Entecavir hydrate

>  <Synonyms> (704)
Baraclude 

>  <Target> (704)
Reverse Transcriptase

>  <Form> (704)
Hydrate

>  <CAS> (704)
209216-23-9

>  <URL> (704)
http://www.selleckchem.com/products/Entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/04212015112D

 17 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 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    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   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
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (705)
1029

>  <Formula> (705)
C10H8F2N4O

>  <MolWeight> (705)
238.1935264

>  <Cat> (705)
S1256

>  <Name> (705)
Rufinamide (Banzel)

>  <Synonyms> (705)
Banzel 

>  <Target> (705)
Sodium Channel

>  <Form> (705)
Free Base

>  <CAS> (705)
106308-44-5

>  <URL> (705)
http://www.selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/04212015112D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    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
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (706)
1030

>  <Formula> (706)
C25H43NO18

>  <MolWeight> (706)
645.60482

>  <Cat> (706)
S1271

>  <Name> (706)
Acarbose

>  <Synonyms> (706)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (706)
Others

>  <Form> (706)
Free Base

>  <CAS> (706)
56180-94-0

>  <URL> (706)
http://www.selleckchem.com/products/Acarbose.html

$$$$

csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  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
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 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 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (707)
1032

>  <Formula> (707)
C19H24BrNO5S2

>  <MolWeight> (707)
490.43156

>  <Cat> (707)
S2547

>  <Name> (707)
Tiotropium Bromide hydrate

>  <Synonyms> (707)
N/A 

>  <Target> (707)
AChR

>  <Form> (707)
quaternary-N bromide salt&hydr

>  <CAS> (707)
139404-48-1

>  <URL> (707)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/04212015112D

 11 12  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
    4.9646    0.2674    0.0000 S   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 O   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
    7.1826    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
  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  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (708)
1033

>  <Formula> (708)
C7H4O3S

>  <MolWeight> (708)
168.16986

>  <Cat> (708)
S2603

>  <Name> (708)
Tioxolone

>  <Synonyms> (708)
N/A 

>  <Target> (708)
Carbonic Anhydrase

>  <Form> (708)
Free Base

>  <CAS> (708)
4991-65-5

>  <URL> (708)
http://www.selleckchem.com/products/tioxolone.html

$$$$
ADX47273.cdx
csChFnd80/04212015112D

 27 30  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 F   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
    6.0622    2.1000    0.0000 N   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
    7.2746    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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    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
  1  7  1  0  0  0  0
  4  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  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  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
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1034

>  <Formula> (709)
C20H17F2N3O2

>  <MolWeight> (709)
369.3646864

>  <Cat> (709)
S2690

>  <Name> (709)
ADX-47273

>  <Synonyms> (709)
N/A 

>  <Target> (709)
GluR

>  <Form> (709)
Free Base

>  <CAS> (709)
851881-60-2

>  <URL> (709)
http://www.selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/04212015112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (710)
1035

>  <Formula> (710)
C12H11N3O

>  <MolWeight> (710)
213.23524

>  <Cat> (710)
S2742

>  <Name> (710)
PHA-767491

>  <Synonyms> (710)
N/A 

>  <Target> (710)
CDK

>  <Form> (710)
Free Base

>  <CAS> (710)
845714-00-3

>  <URL> (710)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1036

>  <Formula> (711)
C18H30ClNO3

>  <MolWeight> (711)
343.8887

>  <Cat> (711)
S1827

>  <Name> (711)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (711)
Lokren ,Kerlone 

>  <Target> (711)
Adrenergic Receptor

>  <Form> (711)
Hydrochloride

>  <CAS> (711)
63659-19-8

>  <URL> (711)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1037

>  <Formula> (712)
C7H6NaO3

>  <MolWeight> (712)
161.11051

>  <Cat> (712)
S3137

>  <Name> (712)
Sodium salicylate

>  <Synonyms> (712)
N/A 

>  <Target> (712)
NF-¦ÊB

>  <Form> (712)
sodium salt

>  <CAS> (712)
54-21-7

>  <URL> (712)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/04212015112D

 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
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   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
    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
    2.4249    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
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  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> (713)
1040

>  <Formula> (713)
C12H10FN3O2S

>  <MolWeight> (713)
279.2901032

>  <Cat> (713)
S2824

>  <Name> (713)
TPCA-1

>  <Synonyms> (713)
N/A 

>  <Target> (713)
IKK

>  <Form> (713)
Free Base

>  <CAS> (713)
507475-17-4

>  <URL> (713)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/04212015112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 17  2  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (714)
1044

>  <Formula> (714)
C13H21ClN2O3S

>  <MolWeight> (714)
320.83544

>  <Cat> (714)
S3150

>  <Name> (714)
Articaine HCl

>  <Synonyms> (714)
N/A 

>  <Target> (714)
Others

>  <Form> (714)
Hydrochloride

>  <CAS> (714)
23964-57-0

>  <URL> (714)
http://www.selleckchem.com/products/articaine-hydrochloride.html

$$$$
Gliquidone.cdx
csChFnd80/04212015112D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    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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  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
 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  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
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  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
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1045

>  <Formula> (715)
C27H33N3O6S

>  <MolWeight> (715)
527.63242

>  <Cat> (715)
S3151

>  <Name> (715)
Gliquidone

>  <Synonyms> (715)
Glurenorm 

>  <Target> (715)
Potassium Channel

>  <Form> (715)
Free Base

>  <CAS> (715)
33342-05-1

>  <URL> (715)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Benztropine mesylate.cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1049

>  <Formula> (716)
C22H29NO4S

>  <MolWeight> (716)
403.53496

>  <Cat> (716)
S3163

>  <Name> (716)
Benztropine mesylate

>  <Synonyms> (716)
N/A 

>  <Target> (716)
Histamine Receptor

>  <Form> (716)
Mesylate

>  <CAS> (716)
132-17-2

>  <URL> (716)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/04212015112D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1050

>  <Formula> (717)
C8H14Cl2N2

>  <MolWeight> (717)
209.11616

>  <Cat> (717)
S3176

>  <Name> (717)
Betahistine 2HCl

>  <Synonyms> (717)
N/A 

>  <Target> (717)
Histamine Receptor

>  <Form> (717)
2HCl

>  <CAS> (717)
5579-84-0

>  <URL> (717)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  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
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (718)
1051

>  <Formula> (718)
C12H21N3O5S3

>  <MolWeight> (718)
383.50724

>  <Cat> (718)
S3178

>  <Name> (718)
Brinzolamide

>  <Synonyms> (718)
Azopt 

>  <Target> (718)
Carbonic Anhydrase

>  <Form> (718)
Free Base

>  <CAS> (718)
138890-62-7

>  <URL> (718)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/04212015112D

 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
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1054

>  <Formula> (719)
C14H12FNO3

>  <MolWeight> (719)
261.2483832

>  <Cat> (719)
S3181

>  <Name> (719)
Flumequine

>  <Synonyms> (719)
N/A 

>  <Target> (719)
Topoisomerase

>  <Form> (719)
Free Base

>  <CAS> (719)
42835-25-6

>  <URL> (719)
http://www.selleckchem.com/products/flumequine.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    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
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  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  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
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
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 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1057

>  <Formula> (720)
C21H26Cl2F3N3S

>  <MolWeight> (720)
480.4174496

>  <Cat> (720)
S3201

>  <Name> (720)
Trifluoperazine 2HCl

>  <Synonyms> (720)
 N/A 

>  <Target> (720)
Dopamine Receptor

>  <Form> (720)
Dihydrochlorid

>  <CAS> (720)
440-17-5

>  <URL> (720)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/04212015112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9900    3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3358    0.0000 O   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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  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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 15 16  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1058

>  <Formula> (721)
C15H24ClNO

>  <MolWeight> (721)
269.81016

>  <Cat> (721)
S3204

>  <Name> (721)
Meptazinol HCl

>  <Synonyms> (721)
N/A 

>  <Target> (721)
Opioid Receptor

>  <Form> (721)
HCl

>  <CAS> (721)
59263-76-2

>  <URL> (721)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6752    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  6  0  0  0
  8 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  9  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 10 19  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (722)
1061

>  <Formula> (722)
C20H27NO6S

>  <MolWeight> (722)
409.49648

>  <Cat> (722)
S3199

>  <Name> (722)
Reboxetine mesylate

>  <Synonyms> (722)
N/A 

>  <Target> (722)
Others

>  <Form> (722)
Mesylate

>  <CAS> (722)
98769-84-7

>  <URL> (722)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/04212015112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    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
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (723)
1062

>  <Formula> (723)
C10H7F3O4

>  <MolWeight> (723)
248.1553896

>  <Cat> (723)
S3200

>  <Name> (723)
Triflusal

>  <Synonyms> (723)
N/A 

>  <Target> (723)
COX

>  <Form> (723)
Free Base

>  <CAS> (723)
322-79-2

>  <URL> (723)
http://www.selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/04212015112D

 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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 18 22  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (724)
1063

>  <Formula> (724)
C22H24N4O4

>  <MolWeight> (724)
408.45036

>  <Cat> (724)
S1462

>  <Name> (724)
AZD6482

>  <Synonyms> (724)
N/A 

>  <Target> (724)
PI3K

>  <Form> (724)
Free Base

>  <CAS> (724)
1173900-33-8

>  <URL> (724)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/04212015112D

 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
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   10.8652    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
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 25 26  2  0  0  0  0
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 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (725)
1064

>  <Formula> (725)
C22H19ClN6O2S

>  <MolWeight> (725)
466.94326

>  <Cat> (725)
S2755

>  <Name> (725)
Varlitinib

>  <Synonyms> (725)
ARRY334543

>  <Target> (725)
EGFR

>  <Form> (725)
Free Base

>  <CAS> (725)
845272-21-1

>  <URL> (725)
http://www.selleckchem.com/products/arry334543.html

$$$$
Catharanthine.cdx
csChFnd80/04212015112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (726)
1066

>  <Formula> (726)
C21H24N2O2

>  <MolWeight> (726)
336.42746

>  <Cat> (726)
S3202

>  <Name> (726)
Catharanthine

>  <Synonyms> (726)
N/A 

>  <Target> (726)
AChR

>  <Form> (726)
Free Base

>  <CAS> (726)
2468-21-5

>  <URL> (726)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/04212015112D

 38 40  0  0  0  0  0  0  0  0999 V2000
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 15  8  1  0  0  0  0
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 20  9  1  0  0  0  0
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 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (727)
1067

>  <Formula> (727)
C32H40ClNO4

>  <MolWeight> (727)
538.1173

>  <Cat> (727)
S3208

>  <Name> (727)
Fexofenadine HCl

>  <Synonyms> (727)
N/A 

>  <Target> (727)
Histamine Receptor

>  <Form> (727)
hydrochloride

>  <CAS> (727)
153439-40-8

>  <URL> (727)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1068

>  <Formula> (728)
C13H17ClN2O2

>  <MolWeight> (728)
268.73928

>  <Cat> (728)
S3212

>  <Name> (728)
Moclobemide (Ro 111163)

>  <Synonyms> (728)
N/A 

>  <Target> (728)
MAO

>  <Form> (728)
Free Base

>  <CAS> (728)
71320-77-9

>  <URL> (728)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (729)
1069

>  <Formula> (729)
C19H14N2O2S

>  <MolWeight> (729)
334.39166

>  <Cat> (729)
S2823

>  <Name> (729)
Tideglusib

>  <Synonyms> (729)
N/A 

>  <Target> (729)
GSK-3

>  <Form> (729)
Free Base

>  <CAS> (729)
865854-05-3 

>  <URL> (729)
http://www.selleckchem.com/products/tideglusib.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (730)
1073

>  <Formula> (730)
C40H57N5O7

>  <MolWeight> (730)
719.90988

>  <Cat> (730)
S2853

>  <Name> (730)
Carfilzomib (PR-171)

>  <Synonyms> (730)
N/A 

>  <Target> (730)
Proteasome

>  <Form> (730)
Free Base

>  <CAS> (730)
868540-17-4

>  <URL> (730)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (731)
1074

>  <Formula> (731)
C17H14O4S

>  <MolWeight> (731)
314.35566

>  <Cat> (731)
S3043

>  <Name> (731)
Rofecoxib (Vioxx)

>  <Synonyms> (731)
N/A 

>  <Target> (731)
COX

>  <Form> (731)
Free Base

>  <CAS> (731)
N/A 

>  <URL> (731)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (732)
1075

>  <Formula> (732)
C25H20N4O5

>  <MolWeight> (732)
456.4501

>  <Cat> (732)
S3046

>  <Name> (732)
Azilsartan (TAK-536)

>  <Synonyms> (732)
N/A 

>  <Target> (732)
RAAS

>  <Form> (732)
Free Base

>  <CAS> (732)
147403-03-0

>  <URL> (732)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
Semaxanib.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (733)
1078

>  <Formula> (733)
C15H14N2O

>  <MolWeight> (733)
238.28446

>  <Cat> (733)
S2845

>  <Name> (733)
Semaxanib (SU5416)

>  <Synonyms> (733)
N/A 

>  <Target> (733)
VEGFR

>  <Form> (733)
Free Base

>  <CAS> (733)
194413-58-6

>  <URL> (733)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (734)
1079

>  <Formula> (734)
C18H22N4O4

>  <MolWeight> (734)
358.39168

>  <Cat> (734)
S2842

>  <Name> (734)
SAR131675

>  <Synonyms> (734)
N/A 

>  <Target> (734)
VEGFR

>  <Form> (734)
Free Base

>  <CAS> (734)
N/A

>  <URL> (734)
http://www.selleckchem.com/products/sar131675.html

$$$$
SB-269970 HCl.cdx
csChFnd80/04212015112D

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  1  2  1  0  0  0  0
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  2  6  1  6  0  0  0
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 15 18  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (735)
1081

>  <Formula> (735)
C18H29ClN2O3S

>  <MolWeight> (735)
388.95246

>  <Cat> (735)
S2849

>  <Name> (735)
SB-269970 HCl

>  <Synonyms> (735)
N/A 

>  <Target> (735)
5-HT Receptor

>  <Form> (735)
Hydrochloride

>  <CAS> (735)
261901-57-9

>  <URL> (735)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (736)
1082

>  <Formula> (736)
C22H21Cl2IN4O

>  <MolWeight> (736)
555.23881

>  <Cat> (736)
S2819

>  <Name> (736)
AM251

>  <Synonyms> (736)
N/A 

>  <Target> (736)
Cannabinoid Receptor

>  <Form> (736)
Free Base

>  <CAS> (736)
183232-66-8

>  <URL> (736)
http://www.selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/04212015112D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (737)
1083

>  <Formula> (737)
C24H23N5OS

>  <MolWeight> (737)
429.53732

>  <Cat> (737)
S2858

>  <Name> (737)
StemRegenin 1

>  <Synonyms> (737)
N/A 

>  <Target> (737)
AhR

>  <Form> (737)
Free Base

>  <CAS> (737)
1227633-49-9

>  <URL> (737)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/04212015112D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (738)
1084

>  <Formula> (738)
C29H43BrN2O4

>  <MolWeight> (738)
563.56672

>  <Cat> (738)
S3047

>  <Name> (738)
Otilonium Bromide

>  <Synonyms> (738)
N/A

>  <Target> (738)
AChR

>  <Form> (738)
quaternary-N bromide salt

>  <CAS> (738)
26095-59-0

>  <URL> (738)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (739)
1085

>  <Formula> (739)
C9H12ClN3O4

>  <MolWeight> (739)
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>  <Cat> (739)
S1973

>  <Name> (739)
Cyclocytidine HCl

>  <Synonyms> (739)
N/A 

>  <Target> (739)
DNA/RNA Synthesis

>  <Form> (739)
Hydrochloride

>  <CAS> (739)
10212-25-6

>  <URL> (739)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (740)
1086

>  <Formula> (740)
C15H8ClF6NO2

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>  <Cat> (740)
S2864

>  <Name> (740)
IMD0354

>  <Synonyms> (740)
N/A

>  <Target> (740)
IKK

>  <Form> (740)
Free Base

>  <CAS> (740)
978-62-1

>  <URL> (740)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/04212015112D

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1087

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C14H13N3O2S

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287.33692

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S2863

>  <Name> (741)
ML130

>  <Synonyms> (741)
N/A

>  <Target> (741)
NOD1

>  <Form> (741)
Free Base

>  <CAS> (741)
799264-47-4

>  <URL> (741)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (742)
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C12H8ClN3O3

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S2871

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T0070907

>  <Synonyms> (742)
N/A

>  <Target> (742)
PPAR

>  <Form> (742)
Free Base

>  <CAS> (742)
313516-66-4

>  <URL> (742)
http://www.selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/04212015112D

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  2  3  1  0  0  0  0
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 39 33  1  0  0  0  0
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M  END
>  <Mol_ID> (743)
1089

>  <Formula> (743)
C33H37F2N7O4

>  <MolWeight> (743)
633.6881864

>  <Cat> (743)
S2859

>  <Name> (743)
Golvatinib (E7050) 

>  <Synonyms> (743)
E7050

>  <Target> (743)
c-Met, VEGFR

>  <Form> (743)
Free Base

>  <CAS> (743)
928037-13-2

>  <URL> (743)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/04212015112D

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 36 39  1  0  0  0  0
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M  END
>  <Mol_ID> (744)
1090

>  <Formula> (744)
C27H31N5O7S

>  <MolWeight> (744)
569.62934

>  <Cat> (744)
S3051

>  <Name> (744)
Bosentan Hydrate

>  <Synonyms> (744)
N/A

>  <Target> (744)
ETA Receptor

>  <Form> (744)
Hydrate

>  <CAS> (744)
157212-55-0

>  <URL> (744)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/04212015112D

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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (745)
1091

>  <Formula> (745)
C16H14BrN3O3

>  <MolWeight> (745)
376.20466

>  <Cat> (745)
S2867

>  <Name> (745)
WHI-P154

>  <Synonyms> (745)
N/A

>  <Target> (745)
JAK, EGFR

>  <Form> (745)
Free Base

>  <CAS> (745)
211555-04-3

>  <URL> (745)
http://www.selleckchem.com/products/whi-p154.html

$$$$
VUF 10166.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (746)
1092

>  <Formula> (746)
C13H15ClN4

>  <MolWeight> (746)
262.738

>  <Cat> (746)
S2865

>  <Name> (746)
VUF 10166

>  <Synonyms> (746)
N/A

>  <Target> (746)
5-HT Receptor

>  <Form> (746)
Free Base

>  <CAS> (746)
155584-74-0

>  <URL> (746)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Alverine citrate.cdx
csChFnd80/04212015112D

 34 34  0  0  0  0  0  0  0  0999 V2000
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    0.0000   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (747)
1093

>  <Formula> (747)
C26H35NO7

>  <MolWeight> (747)
473.5586

>  <Cat> (747)
S3054

>  <Name> (747)
Alverine Citrate

>  <Synonyms> (747)
N/A

>  <Target> (747)
OX Receptor

>  <Form> (747)
Citrate

>  <CAS> (747)
5560-59-8

>  <URL> (747)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/04212015112D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  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
 27 30  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  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  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
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1094

>  <Formula> (748)
C33H34N4O6

>  <MolWeight> (748)
582.64626

>  <Cat> (748)
S3053

>  <Name> (748)
Azelnidipine

>  <Synonyms> (748)
N/A

>  <Target> (748)
Calcium Channel

>  <Form> (748)
Free Base

>  <CAS> (748)
123524-52-7

>  <URL> (748)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/04212015112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    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  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
  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  9  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (749)
1097

>  <Formula> (749)
C18H22Cl2N2O2

>  <MolWeight> (749)
369.28548

>  <Cat> (749)
S3063

>  <Name> (749)
Diclofenac Diethylamine

>  <Synonyms> (749)
N/A

>  <Target> (749)
COX

>  <Form> (749)
Diethylamine

>  <CAS> (749)
78213-16-8

>  <URL> (749)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
Dexmedetomidine.cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    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
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    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
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (750)
1105

>  <Formula> (750)
C13H16N2

>  <MolWeight> (750)
200.27954

>  <Cat> (750)
S3075

>  <Name> (750)
Dexmedetomidine

>  <Synonyms> (750)
N/A

>  <Target> (750)
Adrenergic Receptor

>  <Form> (750)
Free Base

>  <CAS> (750)
113775-47-6

>  <URL> (750)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/04212015112D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (751)
1106

>  <Formula> (751)
CNa3O5P

>  <MolWeight> (751)
191.950771

>  <Cat> (751)
S3076

>  <Name> (751)
Foscarnet Sodium

>  <Synonyms> (751)
N/A

>  <Target> (751)
Reverse Transcriptase

>  <Form> (751)
Sodium

>  <CAS> (751)
63585-09-1
63585-09-1

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

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   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
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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
  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> (752)
1108

>  <Formula> (752)
C9H10O3

>  <MolWeight> (752)
166.1739

>  <Cat> (752)
S2425

>  <Name> (752)
Apocynin (Acetovanillone)

>  <Synonyms> (752)
N/A

>  <Target> (752)
NADPH oxidase

>  <Form> (752)
Free Base

>  <CAS> (752)
498-02-2

>  <URL> (752)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/04212015112D

 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> (753)
1109

>  <Formula> (753)
C23H28O6

>  <MolWeight> (753)
400.46482

>  <Cat> (753)
S3600

>  <Name> (753)
Schisandrin B

>  <Synonyms> (753)
N/A

>  <Target> (753)
Others

>  <Form> (753)
Free Base

>  <CAS> (753)
61281-37-6

>  <URL> (753)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/04212015112D

 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> (754)
1110

>  <Formula> (754)
C38H44O8

>  <MolWeight> (754)
628.75116

>  <Cat> (754)
S2448

>  <Name> (754)
Gambogic Acid

>  <Synonyms> (754)
N/A

>  <Target> (754)
Bcl-2,Caspase

>  <Form> (754)
Free Base

>  <CAS> (754)
2752-65-0

>  <URL> (754)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
U-104.cdx
csChFnd80/04212015112D

 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> (755)
1113

>  <Formula> (755)
C13H12FN3O3S

>  <MolWeight> (755)
309.3160832

>  <Cat> (755)
S2866

>  <Name> (755)
U-104

>  <Synonyms> (755)
N/A

>  <Target> (755)
Carbonic Anhydrase

>  <Form> (755)
Free Base

>  <CAS> (755)
178606-66-1

>  <URL> (755)
http://www.selleckchem.com/products/u-104.html

$$$$
MRS 2578.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9599    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 12  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  8  2  0  0  0  0
  9  3  2  0  0  0  0
  4  7  2  0  0  0  0
 10  4  2  0  0  0  0
 13  5  1  0  0  0  0
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  7 19  1  0  0  0  0
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 15 13  2  0  0  0  0
 23 13  1  0  0  0  0
 16 14  2  0  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 28 17  1  0  0  0  0
 18 27  1  0  0  0  0
 26 19  2  0  0  0  0
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M  END
>  <Mol_ID> (756)
1114

>  <Formula> (756)
C20H20N6S4

>  <MolWeight> (756)
472.673

>  <Cat> (756)
S2855

>  <Name> (756)
MRS 2578

>  <Synonyms> (756)
N/A

>  <Target> (756)
P2 Receptor

>  <Form> (756)
Free Base

>  <CAS> (756)
711019-86-2

>  <URL> (756)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Camostat mesilate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (757)
1115

>  <Formula> (757)
C21H26N4O8S

>  <MolWeight> (757)
494.51814

>  <Cat> (757)
S2874

>  <Name> (757)
Camostat Mesilate (FOY-305)

>  <Synonyms> (757)
N/A

>  <Target> (757)
HCV Protease

>  <Form> (757)
Mesilate

>  <CAS> (757)
59721-29-8

>  <URL> (757)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (758)
1116

>  <Formula> (758)
C30H30ClN3O4

>  <MolWeight> (758)
532.0299

>  <Cat> (758)
S3052

>  <Name> (758)
Rupatadine Fumarate

>  <Synonyms> (758)
N/A

>  <Target> (758)
Histamine Receptor

>  <Form> (758)
Fumarate

>  <CAS> (758)
182349-12-8

>  <URL> (758)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
GW4064.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (759)
1117

>  <Formula> (759)
C28H22Cl3NO4

>  <MolWeight> (759)
542.83758

>  <Cat> (759)
S2782

>  <Name> (759)
GW 4064

>  <Synonyms> (759)
N/A

>  <Target> (759)
FXR

>  <Form> (759)
Free Base

>  <CAS> (759)
278779-30-9

>  <URL> (759)
http://www.selleckchem.com/products/gw-4064.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (760)
1120

>  <Formula> (760)
C16H32Br2N2

>  <MolWeight> (760)
412.24668

>  <Cat> (760)
S2860

>  <Name> (760)
IEM 1754 dihydrobroMide

>  <Synonyms> (760)
N/A

>  <Target> (760)
5-HT Receptor

>  <Form> (760)
DihydrobroMide

>  <CAS> (760)
162831-31-4

>  <URL> (760)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (761)
1121

>  <Formula> (761)
C15H12N2OS2

>  <MolWeight> (761)
300.39858

>  <Cat> (761)
S2885

>  <Name> (761)
A 205804

>  <Synonyms> (761)
N/A

>  <Target> (761)
Integrin

>  <Form> (761)
Free Base

>  <CAS> (761)
251992-66-2

>  <URL> (761)
http://www.selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (762)
1122

>  <Formula> (762)
C28H29N5OS

>  <MolWeight> (762)
483.62776

>  <Cat> (762)
S2882

>  <Name> (762)
IKK-16

>  <Synonyms> (762)
N/A

>  <Target> (762)
IKK

>  <Form> (762)
Free Base

>  <CAS> (762)
873225-46-8

>  <URL> (762)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/04212015112D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (763)
1124

>  <Formula> (763)
C30H48O3

>  <MolWeight> (763)
456.70032

>  <Cat> (763)
S3603

>  <Name> (763)
Betulinic acid

>  <Target> (763)
N/A

>  <Form> (763)
Free Base

>  <CAS> (763)
472-15-1

>  <URL> (763)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/04212015112D

 27 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (764)
1125

>  <Formula> (764)
C20H24O6

>  <MolWeight> (764)
360.40096

>  <Cat> (764)
S3604

>  <Name> (764)
Triptolide

>  <Synonyms> (764)
N/A

>  <Target> (764)
NF-¦ÊB

>  <Form> (764)
Free Base

>  <CAS> (764)
38748-32-2

>  <URL> (764)
http://www.selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
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5-HT Receptor

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Free Base

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209481-20-9

>  <URL> (769)
http://www.selleckchem.com/products/sb-271046.html

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SB 742457.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (770)
1133

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C19H19N3O2S

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353.43806

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S2894

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SB-742457

>  <Synonyms> (770)
GSK-742457

>  <Target> (770)
5-HT Receptor

>  <Form> (770)
Free Base

>  <CAS> (770)
607742-69-8

>  <URL> (770)
http://www.selleckchem.com/products/sb-742457.html

$$$$
ZM323881 HCl.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (771)
1135

>  <Formula> (771)
C22H19ClFN3O2

>  <MolWeight> (771)
411.8565632

>  <Cat> (771)
S2896

>  <Name> (771)
ZM 323881 HCl

>  <Synonyms> (771)
N/A

>  <Target> (771)
VEGFR

>  <Form> (771)
Hydrochloride

>  <CAS> (771)
193000-39-4

>  <URL> (771)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (772)
1136

>  <Formula> (772)
C16H13ClFN3O2

>  <MolWeight> (772)
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S2897

>  <Name> (772)
ZM 306416

>  <Synonyms> (772)
N/A

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VEGFR

>  <Form> (772)
Free Base

>  <CAS> (772)
690206-97-4

>  <URL> (772)
http://www.selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/04212015112D

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1137

>  <Formula> (773)
C16H13FN2O2S

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316.3500232

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S2901

>  <Name> (773)
CCG 50014

>  <Synonyms> (773)
N/A

>  <Target> (773)
Others

>  <Form> (773)
Free Base

>  <CAS> (773)
883050-24-6

>  <URL> (773)
http://www.selleckchem.com/products/ccg-50014.html

$$$$
Lumiracoxib.cdx
csChFnd80/04212015112D

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1139

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C15H13ClFNO2

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S2903

>  <Name> (774)
Lumiracoxib (COX-189)

>  <Synonyms> (774)
N/A

>  <Target> (774)
COX

>  <Form> (774)
Free Base

>  <CAS> (774)
220991-20-8

>  <URL> (774)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
JNJ7777120.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  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
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (775)
1140

>  <Formula> (775)
C14H16ClN3O

>  <MolWeight> (775)
277.74934

>  <Cat> (775)
S2905

>  <Name> (775)
JNJ-7777120

>  <Synonyms> (775)
JNJ 7777120

>  <Target> (775)
Histamine Receptor

>  <Form> (775)
Free Base

>  <CAS> (775)
459168-41-3

>  <URL> (775)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  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
 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 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (776)
1143

>  <Formula> (776)
C18H20ClNOS

>  <MolWeight> (776)
333.8755

>  <Cat> (776)
S2084

>  <Name> (776)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (776)
N/A

>  <Target> (776)
5-HT Receptor

>  <Form> (776)
HCl

>  <CAS> (776)
136434-34-9

>  <URL> (776)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (777)
1144

>  <Formula> (777)
C21H31N3O7S

>  <MolWeight> (777)
469.55174

>  <Cat> (777)
S2096

>  <Name> (777)
Almotriptan malate (Axert)

>  <Synonyms> (777)
N/A

>  <Target> (777)
5-HT Receptor

>  <Form> (777)
Malate

>  <CAS> (777)
181183-52-8

>  <URL> (777)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  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
  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
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (778)
1145

>  <Formula> (778)
C19H21ClFNO3

>  <MolWeight> (778)
365.8263432

>  <Cat> (778)
S3005

>  <Name> (778)
Paroxetine HCl

>  <Synonyms> (778)
N/A

>  <Target> (778)
5-HT Receptor

>  <Form> (778)
Hydrochloride

>  <CAS> (778)
78246-49-8

>  <URL> (778)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/04212015112D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    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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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  2  1  0  0  0  0
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 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 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
M  END
>  <Mol_ID> (779)
1146

>  <Formula> (779)
C19H30ClN5O6

>  <MolWeight> (779)
459.9244

>  <Cat> (779)
S2059

>  <Name> (779)
Terazosin HCl Dihydrate

>  <Synonyms> (779)
N/A

>  <Target> (779)
Adrenergic Receptor

>  <Form> (779)
HCl & Dihydrate

>  <CAS> (779)
70024-40-7

>  <URL> (779)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  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
 12  3  1  0  0  0  0
 12 13  1  1  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 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 19  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
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 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (780)
1147

>  <Formula> (780)
C27H37ClN2O5

>  <MolWeight> (780)
505.04608

>  <Cat> (780)
S2086

>  <Name> (780)
Ivabradine HCl (Procoralan)

>  <Synonyms> (780)
N/A

>  <Target> (780)
Adrenergic Receptor

>  <Form> (780)
HCl

>  <CAS> (780)
148849-67-6

>  <URL> (780)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1413    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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1148

>  <Formula> (781)
C18H29NO3

>  <MolWeight> (781)
307.42776

>  <Cat> (781)
S2091

>  <Name> (781)
Betaxolol (Betoptic)

>  <Synonyms> (781)
N/A

>  <Target> (781)
Adrenergic Receptor

>  <Form> (781)
Free Base

>  <CAS> (781)
659-18-7

>  <URL> (781)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/04212015112D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (782)
1150

>  <Formula> (782)
C65H82N2O18S2

>  <MolWeight> (782)
1243.47918

>  <Cat> (782)
S2113

>  <Name> (782)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (782)
N/A

>  <Target> (782)
Adrenergic Receptor

>  <Form> (782)
Besylate

>  <CAS> (782)
96946-42-8

>  <URL> (782)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (783)
1151

>  <Formula> (783)
C15H23N3O4S

>  <MolWeight> (783)
341.42582

>  <Cat> (783)
S2104

>  <Name> (783)
Levosulpiride (Levogastrol)

>  <Synonyms> (783)
N/A

>  <Target> (783)
Dopamine Receptor   

>  <Form> (783)
Free Base

>  <CAS> (783)
23672-07-3

>  <URL> (783)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (784)
1153

>  <Formula> (784)
C20H24ClNO4

>  <MolWeight> (784)
377.86186

>  <Cat> (784)
S2103

>  <Name> (784)
Naltrexone HCl

>  <Synonyms> (784)
N/A

>  <Target> (784)
Opioid Receptor

>  <Form> (784)
HCl

>  <CAS> (784)
16676-29-2

>  <URL> (784)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (785)
1154

>  <Formula> (785)
C22H25N7O2

>  <MolWeight> (785)
419.4796

>  <Cat> (785)
S2904

>  <Name> (785)
PF 477736

>  <Synonyms> (785)
PF-00477736

>  <Target> (785)
Chk

>  <Form> (785)
Free Base

>  <CAS> (785)
952021-60-2

>  <URL> (785)
http://www.selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (786)
1155

>  <Formula> (786)
C13H9ClN2O3

>  <MolWeight> (786)
276.67516

>  <Cat> (786)
S2915

>  <Name> (786)
GW9662

>  <Synonyms> (786)
N/A

>  <Target> (786)
PPAR

>  <Form> (786)
Free Base

>  <CAS> (786)
22978-25-2

>  <URL> (786)
http://www.selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/04212015112D

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133053-19-7

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423735-93-7

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349085-38-7

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>  <Target> (795)
PLK

>  <Form> (795)
Free Base

>  <CAS> (795)
1228960-69-7

>  <URL> (795)
http://www.selleckchem.com/products/mln0905.html

$$$$
icotinib.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (796)
1166

>  <Formula> (796)
C22H21N3O4

>  <MolWeight> (796)
391.41984

>  <Cat> (796)
S2922

>  <Name> (796)
Icotinib

>  <Synonyms> (796)
BPI-2009H 

>  <Target> (796)
EGFR

>  <Form> (796)
Free Base

>  <CAS> (796)
610798-31-7

>  <URL> (796)
http://www.selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/04212015112D

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1167

>  <Formula> (797)
C24H21N3OS

>  <MolWeight> (797)
399.50804

>  <Cat> (797)
S2928

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TAK 715

>  <Synonyms> (797)
N/A 

>  <Target> (797)
p38 MAPK

>  <Form> (797)
Free Base

>  <CAS> (797)
303162-79-0

>  <URL> (797)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (798)
1168

>  <Formula> (798)
C10H10N2O2S

>  <MolWeight> (798)
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>  <Cat> (798)
S2926

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TDZD-8

>  <Synonyms> (798)
N/A

>  <Target> (798)
GSK-3

>  <Form> (798)
Free Base

>  <CAS> (798)
327036-89-5 

>  <URL> (798)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (799)
1169

>  <Formula> (799)
C13H16N2O2

>  <MolWeight> (799)
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>  <Cat> (799)
S1204

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Melatonin

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Melatonex

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MT Receptor

>  <Form> (799)
Free Base

>  <CAS> (799)
73-31-4

>  <URL> (799)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/04212015112D

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>  <Formula> (800)
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>  <Cat> (800)
S1330

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Felbatol

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NMDAR

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Free Base

>  <CAS> (800)
25451-15-4

>  <URL> (800)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/04212015112D

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   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6513    3.2344    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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  1  7  1  0  0  0  0
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 28 29  2  0  0  0  0
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M  END
>  <Mol_ID> (801)
1171

>  <Formula> (801)
C19H25F3N2O6

>  <MolWeight> (801)
434.4068096

>  <Cat> (801)
S1336

>  <Name> (801)
Fluvoxamine maleate

>  <Synonyms> (801)
Luvox

>  <Target> (801)
5-HT Receptor

>  <Form> (801)
Maleate

>  <CAS> (801)
61718-82-9

>  <URL> (801)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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 15  3  1  0  0  0  0
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M  END
>  <Mol_ID> (802)
1172

>  <Formula> (802)
C15H12N2O2

>  <MolWeight> (802)
252.26798

>  <Cat> (802)
S1391

>  <Name> (802)
Oxcarbazepine

>  <Synonyms> (802)
Trileptal

>  <Target> (802)
Sodium Channel

>  <Form> (802)
Free Base

>  <CAS> (802)
28721-07-5

>  <URL> (802)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/04212015112D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (803)
1173

>  <Formula> (803)
C20H22BrCl2N3O2S

>  <MolWeight> (803)
519.28258

>  <Cat> (803)
S1582

>  <Name> (803)
H 89 2HCl

>  <Synonyms> (803)
N/A

>  <Target> (803)
S6 Kinase

>  <Form> (803)
Dihydrochloride

>  <CAS> (803)
130964-39-5

>  <URL> (803)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
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 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (804)
1175

>  <Formula> (804)
C14H12O3S

>  <MolWeight> (804)
260.30828

>  <Cat> (804)
S1761

>  <Name> (804)
Suprofen (Profenal)

>  <Synonyms> (804)
Profenal, Topalgic, Suprol

>  <Target> (804)
COX

>  <Form> (804)
Free Base

>  <CAS> (804)
40828-46-4

>  <URL> (804)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (805)
1176

>  <Formula> (805)
C27H23N5O4

>  <MolWeight> (805)
481.50262

>  <Cat> (805)
S1829

>  <Name> (805)
Pranlukast

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
Free Base

>  <CAS> (805)
103177-37-3

>  <URL> (805)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    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
  3  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  3  1  0  0  0  0
  2 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  2  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
 16 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
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (806)
1177

>  <Formula> (806)
C15H13N3O3S

>  <MolWeight> (806)
315.34702

>  <Cat> (806)
S1830

>  <Name> (806)
Oxfendazole

>  <Synonyms> (806)
N/A

>  <Target> (806)
Antifection

>  <Form> (806)
Free Base

>  <CAS> (806)
53716-50-0

>  <URL> (806)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (807)
1178

>  <Formula> (807)
C9H9Cl2N5S

>  <MolWeight> (807)
290.17226

>  <Cat> (807)
S1437

>  <Name> (807)
Tizanidine HCl

>  <Synonyms> (807)
Zanaflex, Sirdalud

>  <Target> (807)
Adrenergic Receptor

>  <Form> (807)
Hydrochloride

>  <CAS> (807)
64461-82-1

>  <URL> (807)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   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  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
    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 N   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  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  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
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 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 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (808)
1180

>  <Formula> (808)
C23H23N7O5

>  <MolWeight> (808)
477.47262

>  <Cat> (808)
S1497

>  <Name> (808)
Pralatrexate(Folotyn)

>  <Synonyms> (808)
Folotyn

>  <Target> (808)
DHFR

>  <Form> (808)
Free Base

>  <CAS> (808)
146464-95-1

>  <URL> (808)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/04212015112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  5 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
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (809)
1183

>  <Formula> (809)
C19H29ClN2O4

>  <MolWeight> (809)
384.89756

>  <Cat> (809)
S1880

>  <Name> (809)
Roxatidine acetate HCl

>  <Synonyms> (809)
N/A

>  <Target> (809)
Histamine Receptor

>  <Form> (809)
Hydrochloride

>  <CAS> (809)
93793-83-0

>  <URL> (809)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/04212015112D

 21 22  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  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  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
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    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  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 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
 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> (810)
1186

>  <Formula> (810)
C17H20N2O2

>  <MolWeight> (810)
284.3529

>  <Cat> (810)
S1913

>  <Name> (810)
Tropicamide

>  <Synonyms> (810)
N/A

>  <Target> (810)
AChR

>  <Form> (810)
Free Base

>  <CAS> (810)
1508-75-4

>  <URL> (810)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0602    4.2451    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  1  1  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
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (811)
1187

>  <Formula> (811)
C8H11NO5S

>  <MolWeight> (811)
233.24164

>  <Cat> (811)
S1958

>  <Name> (811)
Sulbactam

>  <Synonyms> (811)
N/A

>  <Target> (811)
Antifection

>  <Form> (811)
Free Base

>  <CAS> (811)
68373-14-8

>  <URL> (811)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  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
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    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
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 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1188

>  <Formula> (812)
C15H13NO3

>  <MolWeight> (812)
255.26862

>  <Cat> (812)
S1960

>  <Name> (812)
Pranoprofen

>  <Synonyms> (812)
N/A

>  <Target> (812)
COX

>  <Form> (812)
Free Base

>  <CAS> (812)
52549-17-4

>  <URL> (812)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/04212015112D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    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
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1189

>  <Formula> (813)
C12H21N

>  <MolWeight> (813)
179.30184

>  <Cat> (813)
S1964

>  <Name> (813)
Rimantadine (Flumadine)

>  <Synonyms> (813)
N/A

>  <Target> (813)
Antifection

>  <Form> (813)
Free Base

>  <CAS> (813)
13392-28-4

>  <URL> (813)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  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  8  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
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1192

>  <Formula> (814)
C26H28Cl2F2N2

>  <MolWeight> (814)
477.4167264

>  <Cat> (814)
S2030

>  <Name> (814)
Flunarizine 2HCl

>  <Synonyms> (814)
N/A

>  <Target> (814)
Calcium Channel

>  <Form> (814)
2HCl

>  <CAS> (814)
30484-77-6

>  <URL> (814)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   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
    8.4702    6.9903    0.0000 O   0  0  0  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
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  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
   10.8951    0.0000    0.0000 C   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
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.0976    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 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
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 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1194

>  <Formula> (815)
C19H15ClN2O4

>  <MolWeight> (815)
370.7864

>  <Cat> (815)
S2032

>  <Name> (815)
Rebamipide

>  <Synonyms> (815)
N/A

>  <Target> (815)
Others

>  <Form> (815)
Free Base

>  <CAS> (815)
90098-04-7

>  <URL> (815)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   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
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    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (816)
1196

>  <Formula> (816)
C24H36O5

>  <MolWeight> (816)
404.53964

>  <Cat> (816)
S2061

>  <Name> (816)
Lovastatin (Mevacor)

>  <Synonyms> (816)
N/A

>  <Target> (816)
HMG-CoA Reductase

>  <Form> (816)
Free Base

>  <CAS> (816)
75330-75-5

>  <URL> (816)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Balofloxacin.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    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  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 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  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (817)
1198

>  <Formula> (817)
C20H24FN3O4

>  <MolWeight> (817)
389.4206632

>  <Cat> (817)
S2064

>  <Name> (817)
Balofloxacin

>  <Synonyms> (817)
N/A

>  <Target> (817)
Topoisomerase

>  <Form> (817)
Free Base

>  <CAS> (817)
127294-70-6

>  <URL> (817)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  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  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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 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  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 26  1  0  0  0  0
M  END
>  <Mol_ID> (818)
1199

>  <Formula> (818)
C22H29N3O4S

>  <MolWeight> (818)
431.54836

>  <Cat> (818)
S2065

>  <Name> (818)
Lafutidine

>  <Synonyms> (818)
N/A

>  <Target> (818)
Histamine Receptor

>  <Form> (818)
Free Base

>  <CAS> (818)
118288-08-7

>  <URL> (818)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Argatroban.cdx
csChFnd80/04212015112D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2536    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    7.6474    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
  2  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
  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  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
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  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
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  1  0  0  0
 14 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (819)
1201

>  <Formula> (819)
C23H36N6O5S

>  <MolWeight> (819)
508.63414

>  <Cat> (819)
S2069

>  <Name> (819)
Argatroban

>  <Synonyms> (819)
N/A

>  <Target> (819)
Thrombin

>  <Form> (819)
Free Base

>  <CAS> (819)
74863-84-6

>  <URL> (819)
http://www.selleckchem.com/products/argatroban.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04212015112D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (820)
1204

>  <Formula> (820)
C66H68CaF2N4O10

>  <MolWeight> (820)
1155.3417264

>  <Cat> (820)
S2077

>  <Name> (820)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (820)
N/A

>  <Target> (820)
HMG-CoA Reductase

>  <Form> (820)
Calcium 

>  <CAS> (820)
134523-03-8

>  <URL> (820)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (821)
1205

>  <Formula> (821)
C8H15N7O2S3

>  <MolWeight> (821)
337.4454

>  <Cat> (821)
S2078

>  <Name> (821)
Famotidine (Pepcid)

>  <Synonyms> (821)
N/A

>  <Target> (821)
Histamine Receptor

>  <Form> (821)
Free Base

>  <CAS> (821)
76824-35-6

>  <URL> (821)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (822)
1206

>  <Formula> (822)
C27H35ClN2O7

>  <MolWeight> (822)
535.029

>  <Cat> (822)
S2079

>  <Name> (822)
Moexipril HCl

>  <Synonyms> (822)
N/A

>  <Target> (822)
RAAS

>  <Form> (822)
Hydrochloride

>  <CAS> (822)
82586-52-5

>  <URL> (822)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/04212015112D

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   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    8.3904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  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  1  0  0  0  0
 13 16  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
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (823)
1207

>  <Formula> (823)
C21H23Cl2NO6

>  <MolWeight> (823)
456.31642

>  <Cat> (823)
S2080

>  <Name> (823)
Clevidipine Butyrate

>  <Synonyms> (823)
N/A

>  <Target> (823)
Calcium Channel

>  <Form> (823)
Free Base

>  <CAS> (823)
167221-71-8

>  <URL> (823)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/04212015112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  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
  3 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  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (824)
1208

>  <Formula> (824)
C20H26ClNO2

>  <MolWeight> (824)
347.87894

>  <Cat> (824)
S2082

>  <Name> (824)
Adiphenine HCl

>  <Synonyms> (824)
N/A

>  <Target> (824)
AChR

>  <Form> (824)
HCl

>  <CAS> (824)
50-42-0

>  <URL> (824)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/04212015112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    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 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 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
 14 18  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
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (825)
1209

>  <Formula> (825)
C18H28N2O8

>  <MolWeight> (825)
400.42352

>  <Cat> (825)
S2087

>  <Name> (825)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (825)
N/A

>  <Target> (825)
AChR

>  <Form> (825)
Tartrate

>  <CAS> (825)
129101-54-8

>  <URL> (825)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Ambrisentan.cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   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
    3.6331    1.3951    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
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6431    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    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  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  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  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 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  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (826)
1211

>  <Formula> (826)
C22H22N2O4

>  <MolWeight> (826)
378.42108

>  <Cat> (826)
S2097

>  <Name> (826)
Ambrisentan

>  <Synonyms> (826)
N/A

>  <Target> (826)
Endothelin Receptor

>  <Form> (826)
Free Base

>  <CAS> (826)
177036-94-1

>  <URL> (826)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/04212015112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    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
  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  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  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 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 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
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (827)
1213

>  <Formula> (827)
C23H29ClN2O5S2

>  <MolWeight> (827)
513.06976

>  <Cat> (827)
S2099

>  <Name> (827)
Temocapril HCl

>  <Synonyms> (827)
N/A

>  <Target> (827)
RAAS

>  <Form> (827)
Hydrochloride

>  <CAS> (827)
110221-44-8

>  <URL> (827)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04212015112D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 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
 16 18  2  0  0  0  0
  4 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
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1214

>  <Formula> (828)
C17H27N3O7S

>  <MolWeight> (828)
417.47718

>  <Cat> (828)
S2101

>  <Name> (828)
Gabexate mesylate

>  <Synonyms> (828)
N/A

>  <Target> (828)
Proteasome

>  <Form> (828)
Mesylate

>  <CAS> (828)
56974-61-9

>  <URL> (828)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04212015112D

 18 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1215

>  <Formula> (829)
C13H17NO3S

>  <MolWeight> (829)
267.34398

>  <Cat> (829)
S2102

>  <Name> (829)
Rasagiline mesylate

>  <Synonyms> (829)
N/A

>  <Target> (829)
MAO

>  <Form> (829)
Mesylate

>  <CAS> (829)
161735-79-1

>  <URL> (829)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/04212015112D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    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
  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
 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  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (830)
1216

>  <Formula> (830)
C21H28F3N3O7

>  <MolWeight> (830)
491.4581296

>  <Cat> (830)
S2108

>  <Name> (830)
Flunixin meglumin

>  <Synonyms> (830)
N/A

>  <Target> (830)
COX

>  <Form> (830)
Meglumin

>  <CAS> (830)
42461-84-7

>  <URL> (830)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/04212015112D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    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
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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
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  1 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
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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
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 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
 26 21  1  0  0  0  0
 24 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
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 31 32  1  0  0  0  0
 31 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
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (831)
1217

>  <Formula> (831)
C31H45ClN2O5S

>  <MolWeight> (831)
593.2174

>  <Cat> (831)
S2114

>  <Name> (831)
Dronedarone HCl (Multaq)

>  <Synonyms> (831)
N/A

>  <Target> (831)
Potassium Channel,Sodium

>  <Form> (831)
HCl

>  <CAS> (831)
141625-93-6

>  <URL> (831)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/04212015112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503    7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  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  3  1  0  0  0  0
  4 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  4  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  8 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 25 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 26  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (832)
1218

>  <Formula> (832)
C32H27ClN4O2

>  <MolWeight> (832)
535.03538

>  <Cat> (832)
S2116

>  <Name> (832)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (832)
N/A

>  <Target> (832)
Vasopressin Receptor

>  <Form> (832)
HCl

>  <CAS> (832)
168626-94-6

>  <URL> (832)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/04212015112D

 60 59  0  0  0  0  0  0  0  0999 V2000
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    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 17 25  1  0  0  0  0
 15 17  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  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
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 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
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 36 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
 51 59  1  0  0  0  0
 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (833)
1219

>  <Formula> (833)
C44H76N4O10S2

>  <MolWeight> (833)
885.22504

>  <Cat> (833)
S2118

>  <Name> (833)
Ibutilide fumarate

>  <Synonyms> (833)
N/A

>  <Target> (833)
Sodium Channel

>  <Form> (833)
Fumarate

>  <CAS> (833)
122647-32-9

>  <URL> (833)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/04212015112D

 22 22  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
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    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6764    6.9660    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (834)
1224

>  <Formula> (834)
C18H23Cl2NO

>  <MolWeight> (834)
340.28732

>  <Cat> (834)
S2499

>  <Name> (834)
Phenoxybenzamine HCl

>  <Synonyms> (834)
N/A

>  <Target> (834)
Androgen Receptor

>  <Form> (834)
HCl

>  <CAS> (834)
63-92-3

>  <URL> (834)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/04212015112D

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    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  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
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    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
  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
 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
 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
 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> (835)
1225

>  <Formula> (835)
C21H27NO3

>  <MolWeight> (835)
341.44398

>  <Cat> (835)
S2500

>  <Name> (835)
Propafenone HCl

>  <Synonyms> (835)
Rythmol SR, Rytmonorm

>  <Target> (835)
Sodium Channel

>  <Form> (835)
Hydrochloride

>  <CAS> (835)
34183-22-7

>  <URL> (835)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Sulbactam sodium.cdx
csChFnd80/04212015112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (836)
1228

>  <Formula> (836)
C8H10NNaO5S

>  <MolWeight> (836)
255.22347

>  <Cat> (836)
S2551

>  <Name> (836)
Sulbactam sodium (Unasyn)

>  <Synonyms> (836)
N/A

>  <Target> (836)
Antifection

>  <Form> (836)
Sodium  salt

>  <CAS> (836)
69388-84-7

>  <URL> (836)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Clevudine.cdx
csChFnd80/04212015112D

 18 19  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
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  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 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1232

>  <Formula> (837)
C10H13FN2O5

>  <MolWeight> (837)
260.2190232

>  <Cat> (837)
S3001

>  <Name> (837)
Clevudine (Levovir)

>  <Synonyms> (837)
N/A

>  <Target> (837)
Others

>  <Form> (837)
Free Base

>  <CAS> (837)
163252-36-6

>  <URL> (837)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8537    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0643    2.8315    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 11  1  0  0  0  0
 11  5  1  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 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1233

>  <Formula> (838)
C17H14O3S

>  <MolWeight> (838)
298.35626

>  <Cat> (838)
S3008

>  <Name> (838)
Zaltoprofen

>  <Synonyms> (838)
N/A

>  <Target> (838)
COX

>  <Form> (838)
Free Base

>  <CAS> (838)
74711-43-6

>  <URL> (838)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  2 11  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
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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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
 21 29  2  0  0  0  0
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 23 30  1  0  0  0  0
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 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1234

>  <Formula> (839)
C21H23N7O2S

>  <MolWeight> (839)
437.51802

>  <Cat> (839)
S3012

>  <Name> (839)
Pazopanib

>  <Synonyms> (839)
N/A

>  <Target> (839)
VEGFR

>  <Form> (839)
Free Base

>  <CAS> (839)
444731-52-6

>  <URL> (839)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   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
    4.8582    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (840)
1236

>  <Formula> (840)
C9H8O4

>  <MolWeight> (840)
180.15742

>  <Cat> (840)
S3017

>  <Name> (840)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (840)
N/A

>  <Target> (840)
COX

>  <Form> (840)
Free Base

>  <CAS> (840)
50-78-2

>  <URL> (840)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    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
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    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
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    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  1  0  0  0  0
  2  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  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (841)
1237

>  <Formula> (841)
C13H9F3N2O2

>  <MolWeight> (841)
282.2179696

>  <Cat> (841)
S3018

>  <Name> (841)
Niflumic acid

>  <Synonyms> (841)
N/A

>  <Target> (841)
GABA Receptor

>  <Form> (841)
Free Base

>  <CAS> (841)
4394-00-7

>  <URL> (841)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    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
    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
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  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
 12 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
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  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 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (842)
1238

>  <Formula> (842)
C25H35N3O6S

>  <MolWeight> (842)
505.6269

>  <Cat> (842)
S1639

>  <Name> (842)
Amprenavir (Agenerase)

>  <Synonyms> (842)
Agenerase

>  <Target> (842)
HIV Protease

>  <Form> (842)
Free Base

>  <CAS> (842)
161814-49-9

>  <URL> (842)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04212015112D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  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
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 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
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  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
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (843)
1239

>  <Formula> (843)
C29H43N3O8S

>  <MolWeight> (843)
593.73202

>  <Cat> (843)
S1620

>  <Name> (843)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (843)
Prezista, TMC114

>  <Target> (843)
HIV Protease

>  <Form> (843)
Ethanolate

>  <CAS> (843)
635728-49-3

>  <URL> (843)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/04212015112D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    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
  2  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
  5 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
 12 16  2  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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1240

>  <Formula> (844)
C16H27ClN2O3

>  <MolWeight> (844)
330.85018

>  <Cat> (844)
S1828

>  <Name> (844)
Proparacaine HCl

>  <Synonyms> (844)
N/A

>  <Target> (844)
Sodium Channel

>  <Form> (844)
Hydrochloride

>  <CAS> (844)
1452000

>  <URL> (844)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
LY 2484595.cdx
csChFnd80/04212015112D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    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
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>  <Mol_ID> (845)
1242

>  <Formula> (845)
C31H36F6N6O2

>  <MolWeight> (845)
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>  <Cat> (845)
S2925

>  <Name> (845)
Evacetrapib (LY2484595)

>  <Synonyms> (845)
N/A

>  <Target> (845)
CETP

>  <Form> (845)
Free Base

>  <CAS> (845)
1186486-62-3

>  <URL> (845)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (846)
1244

>  <Formula> (846)
C15H9Cl2NO2

>  <MolWeight> (846)
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>  <Cat> (846)
S2927

>  <Name> (846)
Apoptosis Activator 2

>  <Synonyms> (846)
N/A

>  <Target> (846)
Caspase

>  <Form> (846)
Free Base

>  <CAS> (846)
79183-19-0

>  <URL> (846)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (847)
1245

>  <Formula> (847)
C18H13F3N4O2

>  <MolWeight> (847)
374.3166296

>  <Cat> (847)
S2899

>  <Name> (847)
GNF-2

>  <Synonyms> (847)
N/A

>  <Target> (847)
Bcr-Abl

>  <Form> (847)
Free Base

>  <CAS> (847)
778270-11-4

>  <URL> (847)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (848)
1246

>  <Formula> (848)
C16H19BrN2OS

>  <MolWeight> (848)
367.30386

>  <Cat> (848)
S2929

>  <Name> (848)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (848)
N/A

>  <Target> (848)
p53

>  <Form> (848)
HBr

>  <CAS> (848)
63208-82-2

>  <URL> (848)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Epiandrosterone.cdx
csChFnd80/04212015112D

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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    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
    9.0330    6.6595    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
  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  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (849)
1249

>  <Formula> (849)
C19H30O2

>  <MolWeight> (849)
290.4403

>  <Cat> (849)
S2832

>  <Name> (849)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (849)
N/A

>  <Target> (849)
Estrogen/progestogen Receptor

>  <Form> (849)
Free Base

>  <CAS> (849)
481-29-8

>  <URL> (849)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$

csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4356    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5356    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0156    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  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
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1251

>  <Formula> (850)
C22H23ClKN6O

>  <MolWeight> (850)
462.00892

>  <Cat> (850)
S1359

>  <Name> (850)
Losartan potassium

>  <Synonyms> (850)
Cozaar

>  <Target> (850)
RAAS

>  <Form> (850)
Potassium salt

>  <CAS> (850)
124750-99-8

>  <URL> (850)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/04212015112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    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
  5  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
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (851)
1254

>  <Formula> (851)
C13H13ClN2O2

>  <MolWeight> (851)
264.70752

>  <Cat> (851)
S2067

>  <Name> (851)
Ozagrel HCl 

>  <Synonyms> (851)
N/A

>  <Target> (851)
P450 (e.g. CYP17)

>  <Form> (851)
HCl 

>  <CAS> (851)
78712-43-3

>  <URL> (851)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/04212015112D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    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
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
  2 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  2  0  0  0  0
 21 17  1  0  0  0  0
 18 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
 22 26  1  0  0  0  0
 27 20  1  6  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 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (852)
1256

>  <Formula> (852)
C26H23N5O

>  <MolWeight> (852)
421.49372

>  <Cat> (852)
S1091

>  <Name> (852)
OSI-906 (Linsitinib)

>  <Synonyms> (852)
N/A

>  <Target> (852)
IGF-1R

>  <Form> (852)
Free Base

>  <CAS> (852)
867160-71-2

>  <URL> (852)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    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
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1257

>  <Formula> (853)
C9H14N4O5

>  <MolWeight> (853)
258.23126

>  <Cat> (853)
S1802

>  <Name> (853)
AICAR (Acadesine)

>  <Synonyms> (853)
AICAR, AICA-riboside

>  <Target> (853)
AMPK

>  <Form> (853)
Free Base

>  <CAS> (853)
2627-69-2

>  <URL> (853)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/04212015112D

 54 58  0  0  0  0  0  0  0  0999 V2000
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    5.8914    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8914    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7243    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (854)
1258

>  <Formula> (854)
C40H53N7O5S2

>  <MolWeight> (854)
776.02272

>  <Cat> (854)
S2900

>  <Name> (854)
Cobicistat (GS-9350)

>  <Synonyms> (854)
N/A

>  <Target> (854)
P450 (e.g. CYP17)

>  <Form> (854)
Free Base

>  <CAS> (854)
1004316-88-4

>  <URL> (854)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (855)
1260

>  <Formula> (855)
C32H30FN3O10

>  <MolWeight> (855)
635.5931032

>  <Cat> (855)
S4001

>  <Name> (855)
Cabozantinib malate

>  <Synonyms> (855)
N/A

>  <Target> (855)
VEGFR

>  <Form> (855)
Malate

>  <CAS> (855)
1140909-48-3

>  <URL> (855)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (856)
1261

>  <Formula> (856)
C19H21F3N6

>  <MolWeight> (856)
390.4054496

>  <Cat> (856)
S2163

>  <Name> (856)
PF-4708671

>  <Synonyms> (856)
PF-04708671

>  <Target> (856)
S6 Kinase

>  <Form> (856)
Free Base

>  <CAS> (856)
1255517-76-0

>  <URL> (856)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/04212015112D

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PF-04981517

>  <Target> (857)
P450

>  <Form> (857)
Free Base

>  <CAS> (857)
1390637-82-7

>  <URL> (857)
http://www.selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (858)
1263

>  <Formula> (858)
C15H24N4O4

>  <MolWeight> (858)
324.37546

>  <Cat> (858)
S2224

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UK-383367

>  <Target> (858)
Procollagen C Proteinase

>  <Form> (858)
Free Base

>  <CAS> (858)
348622-88-8

>  <URL> (858)
http://www.selleckchem.com/products/uk-383367.html

$$$$
PF-06405761.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (859)
1265

>  <Formula> (859)
C16H17N3O4S

>  <MolWeight> (859)
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>  <Cat> (859)
S1216

>  <Name> (859)
PFI-1(PF-6405761) 

>  <Synonyms> (859)
PF-06405761

>  <Target> (859)
Epigenetic Reader Domain

>  <Form> (859)
Free Base

>  <CAS> (859)
1403764-72-6

>  <URL> (859)
http://www.selleckchem.com/products/pfl-1.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (860)
1267

>  <Formula> (860)
C18H29ClN2O4

>  <MolWeight> (860)
372.88686

>  <Cat> (860)
S4010

>  <Name> (860)
Acebutolol HCl

>  <Synonyms> (860)
N/A

>  <Target> (860)
Adrenergic Receptor

>  <Form> (860)
Hydrochloride

>  <CAS> (860)
34381-68-5

>  <URL> (860)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (861)
1268

>  <Formula> (861)
C20H21N3O7S

>  <MolWeight> (861)
447.46164

>  <Cat> (861)
S4011

>  <Name> (861)
Ampiroxicam

>  <Synonyms> (861)
N/A

>  <Target> (861)
COX

>  <Form> (861)
Free Base

>  <CAS> (861)
99464-64-9

>  <URL> (861)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5749    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    5.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0793    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8645    4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    6.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    1.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4131    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124    5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6864    6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    7.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0629    4.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6333    0.0000    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
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  1  4  1  0  0  0  0
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  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  6  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
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (862)
1269

>  <Formula> (862)
C24H40O3

>  <MolWeight> (862)
376.5726

>  <Cat> (862)
S4003

>  <Name> (862)
Lithocholic acid

>  <Synonyms> (862)
N/A

>  <Target> (862)
FXR

>  <Form> (862)
Free Base

>  <CAS> (862)
434-13-9

>  <URL> (862)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Allylthiourea.cdx
csChFnd80/04212015112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   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 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
    0.0000    2.1000    0.0000 S   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
  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
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (863)
1271

>  <Formula> (863)
C4H8N2S

>  <MolWeight> (863)
116.18472

>  <Cat> (863)
S4017

>  <Name> (863)
Allylthiourea

>  <Synonyms> (863)
N/A

>  <Target> (863)
Others

>  <Form> (863)
Free Base

>  <CAS> (863)
109-57-9

>  <URL> (863)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    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  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  0  0  0  0
  6 10  1  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
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 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
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (864)
1272

>  <Formula> (864)
C17H23NO3

>  <MolWeight> (864)
289.36942

>  <Cat> (864)
S4014

>  <Name> (864)
Hyoscyamine (Daturine)

>  <Synonyms> (864)
N/A

>  <Target> (864)
AChR

>  <Form> (864)
Free Base

>  <CAS> (864)
101-31-5

>  <URL> (864)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    2.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3490    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9539   10.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224   11.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0650    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  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
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (865)
1273

>  <Formula> (865)
C23H26ClN7O3

>  <MolWeight> (865)
483.95064

>  <Cat> (865)
S4019

>  <Name> (865)
Avanafil

>  <Synonyms> (865)
N/A

>  <Target> (865)
PDE

>  <Form> (865)
Free Base

>  <CAS> (865)
330784-47-9

>  <URL> (865)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1274

>  <Formula> (866)
C13H19NO4S

>  <MolWeight> (866)
285.35926

>  <Cat> (866)
S4022

>  <Name> (866)
Probenecid (Benemid) 

>  <Synonyms> (866)
Probalan

>  <Target> (866)
TRPV

>  <Form> (866)
Free Base

>  <CAS> (866)
57-66-9

>  <URL> (866)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/04212015112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    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
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (867)
1275

>  <Formula> (867)
C13H21ClN2O2

>  <MolWeight> (867)
272.77104

>  <Cat> (867)
S4023

>  <Name> (867)
Procaine (Novocaine) HCl

>  <Synonyms> (867)
N/A

>  <Target> (867)
Sodium Channel

>  <Form> (867)
HCl

>  <CAS> (867)
18756

>  <URL> (867)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/04212015112D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
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 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (868)
1276

>  <Formula> (868)
C42H38O20

>  <MolWeight> (868)
862.73912

>  <Cat> (868)
S4033

>  <Name> (868)
Sennoside A

>  <Synonyms> (868)
N/A

>  <Target> (868)
Others

>  <Form> (868)
Free Base

>  <CAS> (868)
81-27-6

>  <URL> (868)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/04212015112D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 10 19  2  0  0  0  0
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M  END
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Sennoside B

>  <Synonyms> (869)
N/A

>  <Target> (869)
Others

>  <Form> (869)
Free Base

>  <CAS> (869)
128-57-4

>  <URL> (869)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
Tolcapone.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (870)
1279

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C14H11NO5

>  <MolWeight> (870)
273.24084

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S4021

>  <Name> (870)
Tolcapone

>  <Synonyms> (870)
N/A

>  <Target> (870)
Transferase

>  <Form> (870)
Free Base

>  <CAS> (870)
134308-13-7

>  <URL> (870)
http://www.selleckchem.com/products/tolcapone.html

$$$$
JNK-IN-8.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (871)
1280

>  <Formula> (871)
C29H29N7O2

>  <MolWeight> (871)
507.58626

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S4901

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JNK-IN-8

>  <Synonyms> (871)
N/A

>  <Target> (871)
Free Base

>  <Form> (871)
Free Base

>  <CAS> (871)
1410880-22-6

>  <URL> (871)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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1281

>  <Formula> (872)
C5H8N4O3S2

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236.27202

>  <Cat> (872)
S4039

>  <Name> (872)
Methazolamide

>  <Synonyms> (872)
N/A

>  <Target> (872)
Carbonic Anhydrase

>  <Form> (872)
Free Base

>  <CAS> (872)
554-57-4

>  <URL> (872)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/04212015112D

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1282

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C22H20N4O

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356.4204

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S4902

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QNZ (EVP4593)

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N/A

>  <Target> (873)
NF-¦ÊB

>  <Form> (873)
Free Base

>  <CAS> (873)
545380-34-5

>  <URL> (873)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/04212015112D

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SC-514 

>  <Synonyms> (874)
N/A

>  <Target> (874)
I¦ÊB/IKK

>  <Form> (874)
Free Base

>  <CAS> (874)
354812-17-2

>  <URL> (874)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (875)
1284

>  <Formula> (875)
C22H20N2O5

>  <MolWeight> (875)
392.4046

>  <Cat> (875)
S4908

>  <Name> (875)
SN-38

>  <Synonyms> (875)
N/A

>  <Target> (875)
Topoisomerase

>  <Form> (875)
Free Base

>  <CAS> (875)
86639-52-3

>  <URL> (875)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (876)
1285

>  <Formula> (876)
C27H24N2O9

>  <MolWeight> (876)
520.48746

>  <Cat> (876)
S4904

>  <Name> (876)
JZL184

>  <Synonyms> (876)
N/A

>  <Target> (876)
Lipase

>  <Form> (876)
Free Base

>  <CAS> (876)
1101854-58-3

>  <URL> (876)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/04212015112D

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    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
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   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
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    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
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 10  5  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1286

>  <Formula> (877)
C15H16O2

>  <MolWeight> (877)
228.28634

>  <Cat> (877)
S4051

>  <Name> (877)
Nabumetone

>  <Synonyms> (877)
Arthaxan, Relafen

>  <Target> (877)
COX

>  <Form> (877)
Free Base

>  <CAS> (877)
42924-53-8

>  <URL> (877)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (878)
1287

>  <Formula> (878)
C17H18Cl3N

>  <MolWeight> (878)
342.69052

>  <Cat> (878)
S4053

>  <Name> (878)
Sertraline HCl

>  <Synonyms> (878)
N/A

>  <Target> (878)
5-HT Receptor

>  <Form> (878)
HCl

>  <CAS> (878)
79559-97-0

>  <URL> (878)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/04212015112D

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 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  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 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (879)
1293

>  <Formula> (879)
C21H23N2NaO6S

>  <MolWeight> (879)
454.47189

>  <Cat> (879)
S4042

>  <Name> (879)
Nafcillin Sodium

>  <Synonyms> (879)
N/A

>  <Target> (879)
Antifection

>  <Form> (879)
sodium Salt

>  <CAS> (879)
7177-50-6

>  <URL> (879)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
Dibucaine HCL.cdx
csChFnd80/04212015112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  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
 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
 19 22  1  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
M  END
>  <Mol_ID> (880)
1298

>  <Formula> (880)
C20H30ClN3O2

>  <MolWeight> (880)
379.9241

>  <Cat> (880)
S4038

>  <Name> (880)
Dibucaine (Cinchocaine) HCl

>  <Synonyms> (880)
N/A

>  <Target> (880)
Sodium Channel

>  <Form> (880)
hydrochloride

>  <CAS> (880)
22616

>  <URL> (880)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/04212015112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    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  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (881)
1299

>  <Formula> (881)
C21H27NO4S

>  <MolWeight> (881)
389.50838

>  <Cat> (881)
S4034

>  <Name> (881)
Diphemanil Methylsulfate

>  <Synonyms> (881)
N/A

>  <Target> (881)
AChR

>  <Form> (881)
Methylsulfate

>  <CAS> (881)
62-97-5

>  <URL> (881)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (882)
1300

>  <Formula> (882)
C24H33ClN2O3

>  <MolWeight> (882)
432.98342

>  <Cat> (882)
S4037

>  <Name> (882)
Doxapram HCl

>  <Synonyms> (882)
N/A

>  <Target> (882)
Potassium Channel

>  <Form> (882)
HCl

>  <CAS> (882)
7081-53-0

>  <URL> (882)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Vitamin D2.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639    9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1301

>  <Formula> (883)
C28H44O

>  <MolWeight> (883)
396.64836

>  <Cat> (883)
S4035

>  <Name> (883)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (883)
N/A

>  <Target> (883)
DNA/RNA Synthesis

>  <Form> (883)
Free Base

>  <CAS> (883)
50-14-6

>  <URL> (883)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  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
M  END
>  <Mol_ID> (884)
1302

>  <Formula> (884)
C16H25NO2

>  <MolWeight> (884)
263.3752

>  <Cat> (884)
S4113

>  <Name> (884)
Desvenlafaxine

>  <Synonyms> (884)
O-desmethylvenlafaxine

>  <Target> (884)
5-HT Receptor

>  <Form> (884)
Free Base

>  <CAS> (884)
93413-62-8

>  <URL> (884)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/04212015112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    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
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  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
 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
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (885)
1303

>  <Formula> (885)
C20H31NO6

>  <MolWeight> (885)
381.46324

>  <Cat> (885)
S4112

>  <Name> (885)
Desvenlafaxine Succinate

>  <Synonyms> (885)
N/A

>  <Target> (885)
5-HT Receptor

>  <Form> (885)
Succinate

>  <CAS> (885)
386750-22-7

>  <URL> (885)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    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
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  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 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (886)
1304

>  <Formula> (886)
C19H18Cl2N3NaO6S

>  <MolWeight> (886)
510.32349

>  <Cat> (886)
S4111

>  <Name> (886)
Dicloxacillin Sodium

>  <Synonyms> (886)
Diclocil

>  <Target> (886)
Antifection

>  <Form> (886)
Sodium Salt

>  <CAS> (886)
13412-64-1

>  <URL> (886)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/04212015112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    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
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1306

>  <Formula> (887)
C7H6NNaO3

>  <MolWeight> (887)
175.11721

>  <Cat> (887)
S4073

>  <Name> (887)
Sodium 4-Aminosalicylate

>  <Synonyms> (887)
N/A

>  <Target> (887)
NF-¦ÊB

>  <Form> (887)
Sodium Salt

>  <CAS> (887)
133-10-8

>  <URL> (887)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  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
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 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
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (888)
1307

>  <Formula> (888)
C16H14N2O3S

>  <MolWeight> (888)
314.35896

>  <Cat> (888)
S4049

>  <Name> (888)
Valdecoxib

>  <Synonyms> (888)
SC-65872, YM-974

>  <Target> (888)
COX

>  <Form> (888)
Free Base

>  <CAS> (888)
181695-72-7

>  <URL> (888)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Carbimazole.cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (889)
1309

>  <Formula> (889)
C7H10N2O2S

>  <MolWeight> (889)
186.2315

>  <Cat> (889)
S4048

>  <Name> (889)
Carbimazole

>  <Synonyms> (889)
N/A

>  <Target> (889)
Others

>  <Form> (889)
Free Base

>  <CAS> (889)
22232-54-8

>  <URL> (889)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Decamethonium bromide.cdx
csChFnd80/04212015112D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
M  END
>  <Mol_ID> (890)
1310

>  <Formula> (890)
C16H38Br2N2

>  <MolWeight> (890)
418.29432

>  <Cat> (890)
S4072

>  <Name> (890)
Decamethonium Bromide

>  <Synonyms> (890)
Syncurine

>  <Target> (890)
AChR

>  <Form> (890)
Bromide

>  <CAS> (890)
541-22-0

>  <URL> (890)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/04212015112D

 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
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   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
   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
  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
 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> (891)
1311

>  <Formula> (891)
C26H36O3

>  <MolWeight> (891)
396.56224

>  <Cat> (891)
S4046

>  <Name> (891)
Estradiol Cypionate

>  <Synonyms> (891)
N/A

>  <Target> (891)
Estrogen/progestogen Receptor

>  <Form> (891)
Free Base

>  <CAS> (891)
313-06-4

>  <URL> (891)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/04212015112D

 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> (892)
1312

>  <Formula> (892)
C17H17ClO6

>  <MolWeight> (892)
352.76628

>  <Cat> (892)
S4071

>  <Name> (892)
Griseofulvin

>  <Synonyms> (892)
N/A

>  <Target> (892)
Microtubule Associated

>  <Form> (892)
Free Base

>  <CAS> (892)
126-07-8

>  <URL> (892)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Mefenamic acid.cdx
csChFnd80/04212015112D

 18 19  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
    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
    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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    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
    7.2746    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
    4.8497    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 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
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (893)
1314

>  <Formula> (893)
C15H15NO2

>  <MolWeight> (893)
241.2851

>  <Cat> (893)
S4078

>  <Name> (893)
Mefenamic Acid

>  <Synonyms> (893)
N/A

>  <Target> (893)
COX

>  <Form> (893)
Free Base

>  <CAS> (893)
61-68-7

>  <URL> (893)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/04212015112D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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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> (894)
1317

>  <Formula> (894)
C32H37NO12

>  <MolWeight> (894)
627.63568

>  <Cat> (894)
S1393

>  <Name> (894)
Pirarubicin

>  <Synonyms> (894)
N/A

>  <Target> (894)
Topoisomerase

>  <Form> (894)
Free Base

>  <CAS> (894)
72496-41-4

>  <URL> (894)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
Ticagrelor.cdx
csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (895)
1323

>  <Formula> (895)
C23H28F2N6O4S

>  <MolWeight> (895)
522.5680264

>  <Cat> (895)
S4079

>  <Name> (895)
Ticagrelor

>  <Synonyms> (895)
AZD6140

>  <Target> (895)
P2 Receptor

>  <Form> (895)
Free Base

>  <CAS> (895)
274693-27-5

>  <URL> (895)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1324

>  <Formula> (896)
C12H11N7

>  <MolWeight> (896)
253.26264

>  <Cat> (896)
S4080

>  <Name> (896)
Triamterene

>  <Synonyms> (896)
N/A

>  <Target> (896)
Sodium Channel

>  <Form> (896)
Free Base

>  <CAS> (896)
396-01-0

>  <URL> (896)
http://www.selleckchem.com/products/triamterene.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 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
 15 19  2  0  0  0  0
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1326

>  <Formula> (897)
C17H24BrNO3

>  <MolWeight> (897)
370.28136

>  <Cat> (897)
S4024

>  <Name> (897)
Homatropine Methylbromide

>  <Synonyms> (897)
N/A

>  <Target> (897)
AChR

>  <Form> (897)
quaternary-N bromide salt

>  <CAS> (897)
80-49-9

>  <URL> (897)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    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  1  6  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  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 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> (898)
1327

>  <Formula> (898)
C16H22BrNO3

>  <MolWeight> (898)
356.25478

>  <Cat> (898)
S4025

>  <Name> (898)
Homatropine Bromide

>  <Synonyms> (898)
N/A

>  <Target> (898)
AChR

>  <Form> (898)
quaternary-N bromide salt

>  <CAS> (898)
51-56-9

>  <URL> (898)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/04212015112D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 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> (899)
1328

>  <Formula> (899)
C21H29Cl3N2O2

>  <MolWeight> (899)
447.82616

>  <Cat> (899)
S4026

>  <Name> (899)
Hydroxyzine 2HCl

>  <Synonyms> (899)
N/A

>  <Target> (899)
Histamine Receptor

>  <Form> (899)
dihydrochloride

>  <CAS> (899)
2192-20-3

>  <URL> (899)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (900)
1329

>  <Formula> (900)
C26H30BrNO4S2

>  <MolWeight> (900)
564.5547

>  <Cat> (900)
S4031

>  <Name> (900)
Aclidinium Bromide

>  <Synonyms> (900)
N/A

>  <Target> (900)
AChR

>  <Form> (900)
quaternary-N bromide salt

>  <CAS> (900)
320345-99-1

>  <URL> (900)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Deoxyarbutin.cdx
csChFnd80/04212015112D

 14 15  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  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 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
 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
M  END
>  <Mol_ID> (901)
1330

>  <Formula> (901)
C11H14O3

>  <MolWeight> (901)
194.22706

>  <Cat> (901)
S4132

>  <Name> (901)
Deoxyarbutin

>  <Synonyms> (901)
D-arbutin

>  <Target> (901)
Tyrosinase

>  <Form> (901)
Free Base

>  <CAS> (901)
53936-56-4

>  <URL> (901)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Levodropropizine.cdx
csChFnd80/04212015112D

 17 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 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 N   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 N   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
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   10.8909    4.1976    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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (902)
1332

>  <Formula> (902)
C13H20N2O2

>  <MolWeight> (902)
236.3101

>  <Cat> (902)
S4131

>  <Name> (902)
Levodropropizine

>  <Synonyms> (902)
N/A

>  <Target> (902)
Histamine Receptor

>  <Form> (902)
Free Base

>  <CAS> (902)
99291-25-5

>  <URL> (902)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04212015112D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (903)
1333

>  <Formula> (903)
C18H28FN3O8S

>  <MolWeight> (903)
465.4936232

>  <Cat> (903)
S4119

>  <Name> (903)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (903)
N/A

>  <Target> (903)
Topoisomerase

>  <Form> (903)
Mesylate

>  <CAS> (903)
149676-40-4

>  <URL> (903)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04212015112D

 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
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    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> (904)
1334

>  <Formula> (904)
C10H11NaO2

>  <MolWeight> (904)
186.18291

>  <Cat> (904)
S4125

>  <Name> (904)
Sodium Phenylbutyrate

>  <Synonyms> (904)
N/A

>  <Target> (904)
HDAC

>  <Form> (904)
Sodium Salt

>  <CAS> (904)
1716-12-7

>  <URL> (904)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/04212015112D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5388   12.4793    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  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  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
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 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
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (905)
1337

>  <Formula> (905)
C17H28N4O7S

>  <MolWeight> (905)
432.49182

>  <Cat> (905)
S4123

>  <Name> (905)
Timolol Maleate

>  <Synonyms> (905)
N/A

>  <Target> (905)
Adrenergic Receptor

>  <Form> (905)
Maleate

>  <CAS> (905)
26921-17-5

>  <URL> (905)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (906)
1338

>  <Formula> (906)
C10H13ClN2

>  <MolWeight> (906)
196.67662

>  <Cat> (906)
S4124

>  <Name> (906)
Tolazoline HCl

>  <Synonyms> (906)
N/A

>  <Target> (906)
Adrenergic Receptor

>  <Form> (906)
Hydrochloride

>  <CAS> (906)
59-97-2

>  <URL> (906)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/04212015112D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 41  1  1  0  0  0
 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (907)
1341

>  <Formula> (907)
C38H76N2O14

>  <MolWeight> (907)
785.01504

>  <Cat> (907)
S4147

>  <Name> (907)
Azithromycin Dihydrate

>  <Synonyms> (907)
N/A

>  <Target> (907)
Antifection

>  <Form> (907)
Free Base

>  <CAS> (907)
117772-70-0

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

$$$$
Cyclizine 2HCl.cdx
csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    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
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    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
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 13 14  1  0  0  0  0
 14 15  2  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
M  END
>  <Mol_ID> (908)
1342

>  <Formula> (908)
C18H24Cl2N2

>  <MolWeight> (908)
339.30256

>  <Cat> (908)
S4139

>  <Name> (908)
Cyclizine 2HCl

>  <Synonyms> (908)
N/A

>  <Target> (908)
Histamine Receptor

>  <Form> (908)
Hydrochloride

>  <CAS> (908)
5897-18-7

>  <URL> (908)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/04212015112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (909)
1345

>  <Formula> (909)
C15H14NNaO4

>  <MolWeight> (909)
295.26573

>  <Cat> (909)
S4149

>  <Name> (909)
Amfenac Sodium (monohydrate)

>  <Synonyms> (909)
N/A

>  <Target> (909)
COX

>  <Form> (909)
Free Base

>  <CAS> (909)
61618-27-7

>  <URL> (909)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  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 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  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 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (910)
1348

>  <Formula> (910)
C15H12ClNO2

>  <MolWeight> (910)
273.71428

>  <Cat> (910)
S4136

>  <Name> (910)
Carprofen

>  <Synonyms> (910)
N/A

>  <Target> (910)
COX

>  <Form> (910)
Free Base

>  <CAS> (910)
53716-49-7

>  <URL> (910)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cyclandelate.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0453    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9037    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
  4  8  1  0  0  0  0
  2  9  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 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 14  1  0  0  0  0
M  END
>  <Mol_ID> (911)
1361

>  <Formula> (911)
C17H24O3

>  <MolWeight> (911)
276.37066

>  <Cat> (911)
S4189

>  <Name> (911)
Cyclandelate

>  <Target> (911)
Others

>  <Form> (911)
Free Base

>  <CAS> (911)
456-59-7

>  <URL> (911)
http://www.selleckchem.com/products/cyclandelate.html

$$$$
Dexlansoprazole.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    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
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (912)
1363

>  <Formula> (912)
C16H14F3N3O2S

>  <MolWeight> (912)
369.3614696

>  <Cat> (912)
S4099

>  <Name> (912)
Dexlansoprazole

>  <Synonyms> (912)
N/A

>  <Target> (912)
Proton Pump

>  <Form> (912)
Free Base

>  <CAS> (912)
138530-94-6

>  <URL> (912)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/04212015112D

 19 21  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 N   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
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
M  END
>  <Mol_ID> (913)
1364

>  <Formula> (913)
C11H14N4O4

>  <MolWeight> (913)
266.25326

>  <Cat> (913)
S4164

>  <Name> (913)
Doxofylline

>  <Synonyms> (913)
N/A

>  <Target> (913)
PDE

>  <Form> (913)
Free Base

>  <CAS> (913)
69975-86-6

>  <URL> (913)
http://www.selleckchem.com/products/doxofylline.html

$$$$
isovaleramide.cdx
csChFnd80/04212015112D

  7  6  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
    1.2167    2.1024    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 N   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (914)
1367

>  <Formula> (914)
C5H11NO

>  <MolWeight> (914)
101.14694

>  <Cat> (914)
S4116

>  <Name> (914)
Isovaleramide

>  <Synonyms> (914)
N/A

>  <Target> (914)
Dehydrogenase

>  <Form> (914)
Free Base

>  <CAS> (914)
541-46-8

>  <URL> (914)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/04212015112D

 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
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   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
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   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
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1369

>  <Formula> (915)
C12H9N3O5

>  <MolWeight> (915)
275.21696

>  <Cat> (915)
S4182

>  <Name> (915)
Nifuroxazide

>  <Synonyms> (915)
N/A

>  <Target> (915)
STAT

>  <Form> (915)
Free Base

>  <CAS> (915)
965-52-6

>  <URL> (915)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
penfluridol.cdx
csChFnd80/04212015112D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  2  0  0  0  0
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 26 30  2  0  0  0  0
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M  END
>  <Mol_ID> (916)
1371

>  <Formula> (916)
C28H27ClF5NO

>  <MolWeight> (916)
523.965096

>  <Cat> (916)
S4151

>  <Name> (916)
Penfluridol

>  <Synonyms> (916)
TLP-607

>  <Target> (916)
Dopamine Receptor

>  <Form> (916)
Free Base

>  <CAS> (916)
26864-56-2

>  <URL> (916)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Trometamol.cdx
csChFnd80/04212015112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  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
M  END
>  <Mol_ID> (917)
1377

>  <Formula> (917)
C4H11NO3

>  <MolWeight> (917)
121.13504

>  <Cat> (917)
S4176

>  <Name> (917)
Trometamol

>  <Synonyms> (917)
N/A

>  <Target> (917)
COX

>  <Form> (917)
Free Base

>  <CAS> (917)
77-86-1

>  <URL> (917)
http://www.selleckchem.com/products/trometamol.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/04212015112D

 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
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M  END
>  <Mol_ID> (918)
1380

>  <Formula> (918)
C16H19N3O4S

>  <MolWeight> (918)
349.40476

>  <Cat> (918)
S2693

>  <Name> (918)
Resminostat (RAS2410)

>  <Synonyms> (918)
4SC-201, BYK408740

>  <Target> (918)
HDAC

>  <Form> (918)
Free Base

>  <CAS> (918)
864814-88-0

>  <URL> (918)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/04212015112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (919)
1381

>  <Formula> (919)
C3H4N2S

>  <MolWeight> (919)
100.14226

>  <Cat> (919)
S4198

>  <Name> (919)
Aminothiazole

>  <Synonyms> (919)
N/A

>  <Target> (919)
Antifection

>  <Form> (919)
Free Base

>  <CAS> (919)
96-50-4

>  <URL> (919)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/04212015112D

 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
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    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
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (920)
1382

>  <Formula> (920)
C4H4N6O

>  <MolWeight> (920)
152.11416

>  <Cat> (920)
S4194

>  <Name> (920)
Azaguanine-8

>  <Synonyms> (920)
N/A

>  <Target> (920)
Others

>  <Form> (920)
Free Base

>  <CAS> (920)
134-58-7

>  <URL> (920)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    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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M  END
>  <Mol_ID> (921)
1383

>  <Formula> (921)
C8H13NO2

>  <MolWeight> (921)
155.19432

>  <Cat> (921)
S4197

>  <Name> (921)
Bemegride

>  <Synonyms> (921)
N/A

>  <Target> (921)
GABA Receptor

>  <Form> (921)
Free Base

>  <CAS> (921)
64-65-3

>  <URL> (921)
http://www.selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (922)
1384

>  <Formula> (922)
C12H8O4

>  <MolWeight> (922)
216.18952

>  <Cat> (922)
S4239

>  <Name> (922)
Bergapten

>  <Synonyms> (922)
N/A

>  <Target> (922)
DNA/RNA Synthesis

>  <Form> (922)
Free Base

>  <CAS> (922)
484-20-8

>  <URL> (922)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/04212015112D

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 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (923)
1386

>  <Formula> (923)
C37H38N2O6

>  <MolWeight> (923)
606.70742

>  <Cat> (923)
S4238

>  <Name> (923)
Cepharanthine

>  <Synonyms> (923)
N/A

>  <Target> (923)
TNF-alpha

>  <Form> (923)
Free Base

>  <CAS> (923)
481-49-2

>  <URL> (923)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Doxylamine succinate.cdx
csChFnd80/04212015112D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (924)
1390

>  <Formula> (924)
C21H28N2O5

>  <MolWeight> (924)
388.45742

>  <Cat> (924)
S4240

>  <Name> (924)
Doxylamine Succinate

>  <Synonyms> (924)
N/A

>  <Target> (924)
Histamine Receptor

>  <Form> (924)
Succinate

>  <CAS> (924)
562-10-7

>  <URL> (924)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (925)
1394

>  <Formula> (925)
C26H30ClN3O6

>  <MolWeight> (925)
515.9859

>  <Cat> (925)
S4181

>  <Name> (925)
Nicardipine HCl

>  <Synonyms> (925)
N/A

>  <Target> (925)
Calcium Channel

>  <Form> (925)
Hydrochloride

>  <CAS> (925)
54527-84-3

>  <URL> (925)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/04212015112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1395

>  <Formula> (926)
C11H12ClN5

>  <MolWeight> (926)
249.69948

>  <Cat> (926)
S4235

>  <Name> (926)
Phenazopyridine HCl

>  <Synonyms> (926)
N/A

>  <Target> (926)
Sodium Channel

>  <Form> (926)
Hydrochloride

>  <CAS> (926)
136-40-3

>  <URL> (926)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/04212015112D

 14 14  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
    4.9646    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 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
M  END
>  <Mol_ID> (927)
1396

>  <Formula> (927)
C10H13ClN2O

>  <MolWeight> (927)
212.67602

>  <Cat> (927)
S4244

>  <Name> (927)
Serotonin HCl

>  <Synonyms> (927)
N/A

>  <Target> (927)
5-HT Receptor

>  <Form> (927)
Hydrochloride

>  <CAS> (927)
153-98-0

>  <URL> (927)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
Valnemulin HCl.cdx
csChFnd80/04212015112D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  1  1  0  0  0  0
  1  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
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  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
 25 27  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
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (928)
1399

>  <Formula> (928)
C31H53ClN2O5S

>  <MolWeight> (928)
601.28092

>  <Cat> (928)
S4216

>  <Name> (928)
Valnemulin HCl

>  <Synonyms> (928)
N/A

>  <Target> (928)
Antifection

>  <Form> (928)
Hydrochloride

>  <CAS> (928)
133868-46-9

>  <URL> (928)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  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
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
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   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 16  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (929)
1400

>  <Formula> (929)
C22H17N3O6

>  <MolWeight> (929)
419.38688

>  <Cat> (929)
S4920

>  <Name> (929)
b-AP15

>  <Synonyms> (929)
N/A

>  <Target> (929)
DUB

>  <Form> (929)
Free Base

>  <CAS> (929)
1009817-63-3

>  <URL> (929)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Diminazene aceturate.cdx
csChFnd80/04212015112D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (930)
1403

>  <Formula> (930)
C22H29N9O6

>  <MolWeight> (930)
515.52236

>  <Cat> (930)
S4104

>  <Name> (930)
Diminazene Aceturate

>  <Synonyms> (930)
N/A

>  <Target> (930)
Others

>  <Form> (930)
Aceturate

>  <CAS> (930)
908-54-3

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

$$$$
Droperidol.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (931)
1404

>  <Formula> (931)
C22H22FN3O2

>  <MolWeight> (931)
379.4273832

>  <Cat> (931)
S4096

>  <Name> (931)
Droperidol

>  <Synonyms> (931)
N/A

>  <Target> (931)
Dopamine Receptor

>  <Form> (931)
Free Base

>  <CAS> (931)
548-73-2

>  <URL> (931)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/04212015112D

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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (932)
1405

>  <Formula> (932)
C24H28N2O7S2

>  <MolWeight> (932)
520.61832

>  <Cat> (932)
S4102

>  <Name> (932)
Eprosartan Mesylate

>  <Synonyms> (932)
N/A

>  <Target> (932)
RAAS

>  <Form> (932)
Mesylate

>  <CAS> (932)
144143-96-4 

>  <URL> (932)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (933)
1407

>  <Formula> (933)
C15H21ClN2O2

>  <MolWeight> (933)
296.79244

>  <Cat> (933)
S4090

>  <Name> (933)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (933)
N/A

>  <Target> (933)
Phospholipase (e.g. PLA)

>  <Form> (933)
Hydrochloride

>  <CAS> (933)
5053-08-7, 5053-06-5(free base)

>  <URL> (933)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/04212015112D

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    8.6160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6698    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 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 41  1  0  0  0  0
 41 35  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (934)
1411

>  <Formula> (934)
C46H60N2O10

>  <MolWeight> (934)
800.976

>  <Cat> (934)
S4091

>  <Name> (934)
Ifenprodil Tartrate

>  <Synonyms> (934)
N/A

>  <Target> (934)
NMDAR

>  <Form> (934)
Tartrate

>  <CAS> (934)
23210-58-4

>  <URL> (934)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    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
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  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  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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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (935)
1412

>  <Formula> (935)
C18H30ClNO3

>  <MolWeight> (935)
343.8887

>  <Cat> (935)
S4085

>  <Name> (935)
Levobetaxolol HCl

>  <Synonyms> (935)
N/A

>  <Target> (935)
Adrenergic Receptor

>  <Form> (935)
Hydrochloride

>  <CAS> (935)
116209-55-3, 93221-48-8(free base)

>  <URL> (935)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/04212015112D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    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  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  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
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (936)
1413

>  <Formula> (936)
C27H32Cl2F2N2O3

>  <MolWeight> (936)
541.4573864

>  <Cat> (936)
S4084

>  <Name> (936)
Lomerizine 2HCl

>  <Synonyms> (936)
N/A

>  <Target> (936)
Calcium Channel

>  <Form> (936)
Dihydrochloride

>  <CAS> (936)
101477-54-7, 101477-55-8(free base)

>  <URL> (936)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  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 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  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  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  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
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (937)
1414

>  <Formula> (937)
C22H24ClN3O5

>  <MolWeight> (937)
445.89606

>  <Cat> (937)
S4086

>  <Name> (937)
Loxapine Succinate

>  <Synonyms> (937)
N/A

>  <Target> (937)
5-HT Receptor,Dopamine Receptor

>  <Form> (937)
Succinate

>  <CAS> (937)
27833-64-3

>  <URL> (937)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    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
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    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    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  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
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1415

>  <Formula> (938)
C9H7NO4

>  <MolWeight> (938)
193.15618

>  <Cat> (938)
S4921

>  <Name> (938)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (938)
N/A

>  <Target> (938)
Tyrosinase,p97,Syk,Src

>  <Form> (938)
Free Base

>  <CAS> (938)
1485-00-3

>  <URL> (938)
http://www.selleckchem.com/products/mdbn.html

$$$$
Azaperone.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8451    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419    3.6728    0.0000 F   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  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
M  END
>  <Mol_ID> (939)
1419

>  <Formula> (939)
C19H22FN3O

>  <MolWeight> (939)
327.3958832

>  <Cat> (939)
S4219

>  <Name> (939)
Azaperone

>  <Synonyms> (939)
N/A

>  <Target> (939)
Dopamine Receptor

>  <Form> (939)
Free Base

>  <CAS> (939)
1649-18-9

>  <URL> (939)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzbromarone .cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1420

>  <Formula> (940)
C17H12Br2O3

>  <MolWeight> (940)
424.08338

>  <Cat> (940)
S4221

>  <Name> (940)
Benzbromarone

>  <Synonyms> (940)
N/A

>  <Target> (940)
P450 (e.g. CYP17)

>  <Form> (940)
Free Base

>  <CAS> (940)
3562-84-3

>  <URL> (940)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/04212015112D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1421

>  <Formula> (941)
C27H42ClNO2

>  <MolWeight> (941)
448.08088

>  <Cat> (941)
S4162

>  <Name> (941)
Benzethonium chloride

>  <Synonyms> (941)
N/A

>  <Target> (941)
AChR

>  <Form> (941)
Chloride

>  <CAS> (941)
121-54-0

>  <URL> (941)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
mevastatin.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  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  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1437

>  <Formula> (942)
C23H34O5

>  <MolWeight> (942)
390.51306

>  <Cat> (942)
S4223

>  <Name> (942)
Mevastatin

>  <Synonyms> (942)
N/A

>  <Target> (942)
HMG-CoA Reductase

>  <Form> (942)
Free Base

>  <CAS> (942)
73573-88-3

>  <URL> (942)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/04212015112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  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
M  END
>  <Mol_ID> (943)
1438

>  <Formula> (943)
C11H18ClNO

>  <MolWeight> (943)
215.71972

>  <Cat> (943)
S4225

>  <Name> (943)
Mexiletine HCl

>  <Synonyms> (943)
N/A

>  <Target> (943)
Sodium Channel

>  <Form> (943)
Hydrochloride

>  <CAS> (943)
1267397

>  <URL> (943)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/04212015112D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (944)
1439

>  <Formula> (944)
C35H35ClNNaO3S

>  <MolWeight> (944)
608.16507

>  <Cat> (944)
S4211

>  <Name> (944)
Montelukast Sodium

>  <Synonyms> (944)
N/A

>  <Target> (944)
LTR

>  <Form> (944)
Sodium Salt

>  <CAS> (944)
151767-02-1

>  <URL> (944)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
pheniramine maleate .cdx
csChFnd80/04212015112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  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
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 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
M  END
>  <Mol_ID> (945)
1443

>  <Formula> (945)
C20H24N2O4

>  <MolWeight> (945)
356.41556

>  <Cat> (945)
S4045

>  <Name> (945)
Pheniramine Maleate

>  <Synonyms> (945)
N/A

>  <Target> (945)
Histamine Receptor

>  <Form> (945)
Maleate

>  <CAS> (945)
132-20-7

>  <URL> (945)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Tolperisone HCl.cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1446

>  <Formula> (946)
C16H24ClNO

>  <MolWeight> (946)
281.82086

>  <Cat> (946)
S4200

>  <Name> (946)
Tolperisone HCl

>  <Synonyms> (946)
N/A

>  <Target> (946)
Sodium Channel

>  <Form> (946)
Hydrochloride

>  <CAS> (946)
3644-61-9

>  <URL> (946)
http://www.selleckchem.com/products/tolperisone-hcl.html

$$$$
Bromfenac sodium.cdx
csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  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
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (947)
1449

>  <Formula> (947)
C15H11BrNNaO3

>  <MolWeight> (947)
356.14651

>  <Cat> (947)
S4248

>  <Name> (947)
Bromfenac Sodium

>  <Synonyms> (947)
N/A

>  <Target> (947)
COX

>  <Form> (947)
Sodium Salt

>  <CAS> (947)
91714-93-1

>  <URL> (947)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (948)
1450

>  <Formula> (948)
C9H10O4

>  <MolWeight> (948)
182.1733

>  <Cat> (948)
S4249

>  <Name> (948)
Flopropione

>  <Synonyms> (948)
N/A

>  <Target> (948)
5-HT Receptor

>  <Form> (948)
Free Base

>  <CAS> (948)
2295-58-1

>  <URL> (948)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/04212015112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (949)
1451

>  <Formula> (949)
C9H12ClNR

>  <MolWeight> (949)
169.65128

>  <Cat> (949)
S4246

>  <Name> (949)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (949)
N/A

>  <Target> (949)
MAO

>  <Form> (949)
Hydrochloride

>  <CAS> (949)
4548-34-9

>  <URL> (949)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Phenothiazine.cdx
csChFnd80/04212015112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (950)
1453

>  <Formula> (950)
C12H9NS

>  <MolWeight> (950)
199.27156

>  <Cat> (950)
S4251

>  <Name> (950)
Phenothiazine

>  <Synonyms> (950)
N/A

>  <Target> (950)
Dopamine Receptor

>  <Form> (950)
Free Base

>  <CAS> (950)
92-84-2

>  <URL> (950)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 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
  3 14  2  0  0  0  0
  4 11  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
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (951)
1455

>  <Formula> (951)
C16H16ClN3

>  <MolWeight> (951)
285.77134

>  <Cat> (951)
S4253

>  <Name> (951)
Epinastine HCl

>  <Synonyms> (951)
N/A

>  <Target> (951)
Histamine Receptor

>  <Form> (951)
Hydrochloride

>  <CAS> (951)
108929-04-0

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

$$$$
Latrepirdine.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  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
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (952)
1457

>  <Formula> (952)
C21H27Cl2N3

>  <MolWeight> (952)
392.36518

>  <Cat> (952)
S1245

>  <Name> (952)
Latrepirdine 2HCl

>  <Synonyms> (952)
Dimebolin

>  <Target> (952)
GluR

>  <Form> (952)
Dihydrochloride

>  <CAS> (952)
97657-92-6

>  <URL> (952)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/04212015112D

 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
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 13 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
 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 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> (953)
1458

>  <Formula> (953)
C32H38N2O5

>  <MolWeight> (953)
530.65452

>  <Cat> (953)
S2167

>  <Name> (953)
Bazedoxifene Acetate

>  <Synonyms> (953)
N/A

>  <Target> (953)
Estrogen/progestogen Receptor

>  <Form> (953)
Acetate

>  <CAS> (953)
198481-33-3

>  <URL> (953)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Daidzin.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (954)
1460

>  <Formula> (954)
C21H20O9

>  <MolWeight> (954)
416.3781

>  <Cat> (954)
S2289

>  <Name> (954)
Daidzin

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
Free Base

>  <CAS> (954)
552-66-9

>  <URL> (954)
http://www.selleckchem.com/products/Daidzin.html

$$$$
OC000459.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (955)
1461

>  <Formula> (955)
C21H17FN2O2

>  <MolWeight> (955)
348.3702832

>  <Cat> (955)
S2822

>  <Name> (955)
OC000459

>  <Synonyms> (955)
N/A

>  <Target> (955)
GPR
GPR

>  <Form> (955)
Free Base

>  <CAS> (955)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (955)
http://www.selleckchem.com/products/oc000459.html

$$$$
VX-745.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (956)
1463

>  <Formula> (956)
C19H9Cl2F2N3OS

>  <MolWeight> (956)
436.2620664

>  <Cat> (956)
S1458

>  <Name> (956)
VX-745

>  <Synonyms> (956)
N/A

>  <Target> (956)
p38 MAPK 

>  <Form> (956)
Free Base

>  <CAS> (956)
209410-46-8

>  <URL> (956)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (957)
1464

>  <Formula> (957)
C13H16N6O4

>  <MolWeight> (957)
320.30394

>  <Cat> (957)
S1117

>  <Name> (957)
Triciribine

>  <Synonyms> (957)
N/A

>  <Target> (957)
Akt

>  <Form> (957)
Free Base

>  <CAS> (957)
35943-35-2

>  <URL> (957)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04212015112D

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   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (958)
1465

>  <Formula> (958)
C23H32Cl3N3O

>  <MolWeight> (958)
472.87868

>  <Cat> (958)
S4255

>  <Name> (958)
Quinacrine 2HCl

>  <Synonyms> (958)
N/A

>  <Target> (958)
Phospholipase (e.g. PLA)

>  <Form> (958)
Dihydrochloride

>  <CAS> (958)
25329

>  <URL> (958)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 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
  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  3  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (959)
1466

>  <Formula> (959)
C8H7NO2S

>  <MolWeight> (959)
181.21168

>  <Cat> (959)
S2930

>  <Name> (959)
Pifithrin-¦Ì

>  <Synonyms> (959)
NSC 303580, PFT¦Ì

>  <Target> (959)
p53

>  <Form> (959)
Free Base

>  <CAS> (959)
64984-31-2

>  <URL> (959)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/04212015112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2165    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4330    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6455    3.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6455    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    5.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    6.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0743    3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8577    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0150    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2274    3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2231    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    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
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  5  6  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  7 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
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (960)
1469

>  <Formula> (960)
C20H23ClN2O4

>  <MolWeight> (960)
390.86062

>  <Cat> (960)
S1816

>  <Name> (960)
Chlorpheniramine Maleate

>  <Synonyms> (960)
Piriton

>  <Target> (960)
Histamine Receptor

>  <Form> (960)
Maleate

>  <CAS> (960)
113-92-8

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

$$$$
Emtricitabine.cdx
csChFnd80/04212015112D

 16 17  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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    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    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
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  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 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (961)
1470

>  <Formula> (961)
C8H10FN3O3S

>  <MolWeight> (961)
247.2467032

>  <Cat> (961)
S1704

>  <Name> (961)
Emtricitabine

>  <Synonyms> (961)
Atripla

>  <Target> (961)
Reverse Transcriptase

>  <Form> (961)
Free Base

>  <CAS> (961)
143491-57-0

>  <URL> (961)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Nisoldipine.cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.5078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4354    3.2273    0.0000 N   0  3  0  0  0  0  0  0  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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 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
 16 17  1  0  0  0  0
 10 20  1  0  0  0  0
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  9 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (962)
1474

>  <Formula> (962)
C20H24N2O6

>  <MolWeight> (962)
388.41436

>  <Cat> (962)
S1748

>  <Name> (962)
Nisoldipine

>  <Synonyms> (962)
Zadipina

>  <Target> (962)
Calcium Channel

>  <Form> (962)
Free Base

>  <CAS> (962)
63675-72-9

>  <URL> (962)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/04212015112D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1571    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (963)
1477

>  <Formula> (963)
C43H58N4O12

>  <MolWeight> (963)
822.94022

>  <Cat> (963)
S1764

>  <Name> (963)
Rifampin

>  <Synonyms> (963)
Rifampicin

>  <Target> (963)
DNA/RNA Synthesis

>  <Form> (963)
Free Base

>  <CAS> (963)
13292-46-1

>  <URL> (963)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04212015112D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (964)
1478

>  <Formula> (964)
C47H64N4O12

>  <MolWeight> (964)
877.03066

>  <Cat> (964)
S1760

>  <Name> (964)
Rifapentine

>  <Synonyms> (964)
Cyclopentylrifampicin

>  <Target> (964)
DNA/RNA Synthesis

>  <Form> (964)
Free Base

>  <CAS> (964)
61379-65-5

>  <URL> (964)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/04212015112D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (965)
1479

>  <Formula> (965)
C24H32O4S

>  <MolWeight> (965)
416.57348

>  <Cat> (965)
S4054

>  <Name> (965)
spironolactone

>  <Synonyms> (965)
N/A

>  <Target> (965)
Androgen Receptor

>  <Form> (965)
Free Base

>  <CAS> (965)
19000

>  <URL> (965)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/04212015112D

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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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  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    0.0000    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 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 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (966)
1480

>  <Formula> (966)
C15H12O7

>  <MolWeight> (966)
304.25158

>  <Cat> (966)
S2366

>  <Name> (966)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (966)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (966)
VEGFR

>  <Form> (966)
Free Base

>  <CAS> (966)
480-18-2

>  <URL> (966)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    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
    7.2662    4.8951    0.0000 C   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3062    6.9854    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  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
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (967)
1481

>  <Formula> (967)
C21H25N

>  <MolWeight> (967)
291.4299

>  <Cat> (967)
S1725

>  <Name> (967)
Terbinafine

>  <Synonyms> (967)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (967)
Antifection

>  <Form> (967)
Free Base

>  <CAS> (967)
91161-71-6

>  <URL> (967)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  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
 13 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (968)
1482

>  <Formula> (968)
C16H22ClN5O2

>  <MolWeight> (968)
351.83118

>  <Cat> (968)
S4257

>  <Name> (968)
Alizapride hydrochloride

>  <Synonyms> (968)
N/A

>  <Target> (968)
Dopamine Receptor

>  <Form> (968)
hydrochloride

>  <CAS> (968)
59338-87-3

>  <URL> (968)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Diacerein.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (969)
1485

>  <Formula> (969)
C19H12O8

>  <MolWeight> (969)
368.29378

>  <Cat> (969)
S4267

>  <Name> (969)
Diacerein

>  <Synonyms> (969)
N/A

>  <Target> (969)
IL Receptor

>  <Form> (969)
Free Base

>  <CAS> (969)
13739-02-1

>  <URL> (969)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/04212015112D

 35 37  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 C   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
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    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1486

>  <Formula> (970)
C25H32F3N3O4

>  <MolWeight> (970)
495.5344896

>  <Cat> (970)
S1613

>  <Name> (970)
Silodosin

>  <Synonyms> (970)
N/A

>  <Target> (970)
Adrenergic Recepto

>  <Form> (970)
Free Base

>  <CAS> (970)
160970-54-7

>  <URL> (970)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04212015112D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  1  0  0  0
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  8  9  1  0  0  0  0
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 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  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  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (971)
1487

>  <Formula> (971)
C22H29FN3O9P

>  <MolWeight> (971)
529.4525242

>  <Cat> (971)
S2794

>  <Name> (971)
Sofosbuvir(PSI-7977)

>  <Synonyms> (971)
N/A

>  <Target> (971)
DNA/RNA Synthesis

>  <Form> (971)
Free Base

>  <CAS> (971)
1190307-88-0

>  <URL> (971)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Etofibrate.cdx
csChFnd80/04212015112D

 25 26  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
    3.6373    0.7000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0722    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (972)
1489

>  <Formula> (972)
C18H18ClNO5

>  <MolWeight> (972)
363.79222

>  <Cat> (972)
S4264

>  <Name> (972)
Etofibrate

>  <Synonyms> (972)
N/A

>  <Target> (972)
Others

>  <Form> (972)
Free Base

>  <CAS> (972)
31637-97-5

>  <URL> (972)
http://www.selleckchem.com/products/etofibrate.html

$$$$
Flufenamic acid.cdx
csChFnd80/04212015112D

 20 21  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
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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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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (973)
1490

>  <Formula> (973)
C14H10F3NO2

>  <MolWeight> (973)
281.2299096

>  <Cat> (973)
S4268

>  <Name> (973)
Flufenamic acid

>  <Synonyms> (973)
N/A

>  <Target> (973)
COX

>  <Form> (973)
Free Base

>  <CAS> (973)
530-78-9

>  <URL> (973)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (974)
1491

>  <Formula> (974)
C14H9Cl2N3S2

>  <MolWeight> (974)
354.27736

>  <Cat> (974)
S4258

>  <Name> (974)
Luliconazole

>  <Synonyms> (974)
N/A

>  <Target> (974)
Antifection

>  <Form> (974)
Free Base

>  <CAS> (974)
187164-19-8

>  <URL> (974)
http://www.selleckchem.com/products/luliconazole.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04212015112D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (975)
1495

>  <Formula> (975)
C36H53N7O6

>  <MolWeight> (975)
679.84932

>  <Cat> (975)
S1538

>  <Name> (975)
Telaprevir (VX-950)

>  <Synonyms> (975)
LY-570310, MP-424

>  <Target> (975)
HCV Protease

>  <Form> (975)
Free Base

>  <CAS> (975)
402957-28-2

>  <URL> (975)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04212015112D

 74 76  0  0  0  0  0  0  0  0999 V2000
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 71 72  1  0  0  0  0
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M  END
>  <Mol_ID> (976)
1497

>  <Formula> (976)
C46H58Cl2N4O18

>  <MolWeight> (976)
1025.87472

>  <Cat> (976)
S4163

>  <Name> (976)
Doxycycline hyclate

>  <Synonyms> (976)
N/A

>  <Target> (976)
MMP

>  <Form> (976)
hyclate

>  <CAS> (976)
24390-14-5

>  <URL> (976)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/04212015112D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (977)
1498

>  <Formula> (977)
C36H35ClF3N7O6

>  <MolWeight> (977)
754.1546096

>  <Cat> (977)
S2173

>  <Name> (977)
LX1606 hippurate

>  <Synonyms> (977)
Telotristat Etiprate

>  <Target> (977)
Hydroxylase

>  <Form> (977)
Hippuric acid

>  <CAS> (977)
11137608-69-5

>  <URL> (977)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (978)
1499

>  <Formula> (978)
C53H66N4O20

>  <MolWeight> (978)
1079.10594

>  <Cat> (978)
S4269

>  <Name> (978)
Vinorelbine Tartrate

>  <Synonyms> (978)
N/A

>  <Target> (978)
Microtubule Associated

>  <Form> (978)
Tartrate

>  <CAS> (978)
125317-39-7

>  <URL> (978)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04212015112D

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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (979)
1500

>  <Formula> (979)
C25H35ClN4O2S

>  <MolWeight> (979)
491.089

>  <Cat> (979)
S4900

>  <Name> (979)
Tenovin-6

>  <Synonyms> (979)
N/A

>  <Target> (979)
p53,Sirtuin

>  <Form> (979)
Free Base

>  <CAS> (979)
1011557-82-6

>  <URL> (979)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/04212015112D

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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (980)
1501

>  <Formula> (980)
C29H32ClF3N2O3

>  <MolWeight> (980)
549.0241896

>  <Cat> (980)
S2160

>  <Name> (980)
Almorexant HCl

>  <Synonyms> (980)
N/A

>  <Target> (980)
OX Receptor

>  <Form> (980)
Hydrochloride

>  <CAS> (980)
913358-93-7

>  <URL> (980)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04212015112D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (981)
1503

>  <Formula> (981)
C46H58N4O14S

>  <MolWeight> (981)
923.03612

>  <Cat> (981)
S1241

>  <Name> (981)
Vincristine Sulfate

>  <Synonyms> (981)
Leurocristine

>  <Target> (981)
Microtubule Associ

>  <Form> (981)
Free Base

>  <CAS> (981)
2068-78-2

>  <URL> (981)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1504

>  <Formula> (982)
C16H18N4O3S

>  <MolWeight> (982)
346.40412

>  <Cat> (982)
S4212

>  <Name> (982)
Tenatoprazole

>  <Synonyms> (982)
N/A

>  <Target> (982)
Proton Pump

>  <Form> (982)
Free Base

>  <CAS> (982)
113712-98-4

>  <URL> (982)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
    4.8497    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
    2.4249    4.2000    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    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
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 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 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (983)
1505

>  <Formula> (983)
C19H20F3IN2O5S

>  <MolWeight> (983)
572.3371796

>  <Cat> (983)
S1089

>  <Name> (983)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (983)
BAY 869766

>  <Target> (983)
MEK

>  <Form> (983)
Free Base

>  <CAS> (983)
923032-37-5

>  <URL> (983)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/04212015112D

 18 17  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
    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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1506

>  <Formula> (984)
C12H17Cl2NO3

>  <MolWeight> (984)
294.17428

>  <Cat> (984)
S4280

>  <Name> (984)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (984)
N/A

>  <Target> (984)
Transferase

>  <Form> (984)
Hydrochloride

>  <CAS> (984)
3685-84-5

>  <URL> (984)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04212015112D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    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
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   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
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  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
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    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
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    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
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 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
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (985)
1508

>  <Formula> (985)
C33H49N3O7S2

>  <MolWeight> (985)
663.88806

>  <Cat> (985)
S4282

>  <Name> (985)
Nelfinavir Mesylate

>  <Synonyms> (985)
N/A

>  <Target> (985)
HIV Protease

>  <Form> (985)
Mesylate

>  <CAS> (985)
159989-65-8

>  <URL> (985)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    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
    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 N   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
    7.2746    2.1000    0.0000 O   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
    4.8497    2.1000    0.0000 C   0  0  3  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
    2.4249    2.1000    0.0000 N   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
    4.8497    3.5000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (986)
1510

>  <Formula> (986)
C16H25ClN2O3

>  <MolWeight> (986)
328.8343

>  <Cat> (986)
S4278

>  <Name> (986)
Carteolol HCl

>  <Synonyms> (986)
N/A

>  <Target> (986)
Adrenergic Receptor

>  <Form> (986)
Hydrochloride

>  <CAS> (986)
51781-21-6

>  <URL> (986)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
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 18 26  1  6  0  0  0
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 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (987)
1511

>  <Formula> (987)
C21H22Cl2N2O8

>  <MolWeight> (987)
501.31398

>  <Cat> (987)
S4279

>  <Name> (987)
Demeclocycline HCl

>  <Synonyms> (987)
N/A

>  <Target> (987)
Antifection

>  <Form> (987)
Hydrochloride

>  <CAS> (987)
64-73-3

>  <URL> (987)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (988)
1512

>  <Formula> (988)
C20H22ClN

>  <MolWeight> (988)
311.84838

>  <Cat> (988)
S4283

>  <Name> (988)
Cyclobenzaprine HCl

>  <Synonyms> (988)
N/A

>  <Target> (988)
5-HT Receptor

>  <Form> (988)
Hydrochloride

>  <CAS> (988)
6202-23-9

>  <URL> (988)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (989)
1513

>  <Formula> (989)
C58H73N7O17

>  <MolWeight> (989)
1140.23692

>  <Cat> (989)
S4286

>  <Name> (989)
Anidulafungin (LY303366)

>  <Synonyms> (989)
N/A

>  <Target> (989)
Antifection

>  <Form> (989)
Free Base

>  <CAS> (989)
166663-25-8

>  <URL> (989)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Chloroambucil.cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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    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 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (990)
1514

>  <Formula> (990)
C14H19Cl2NO2

>  <MolWeight> (990)
304.21216

>  <Cat> (990)
S4288

>  <Name> (990)
Chloroambucil

>  <Synonyms> (990)
Chlorambucil

>  <Target> (990)
DNA/RNA Synthesis

>  <Form> (990)
Free Base

>  <CAS> (990)
305-03-3

>  <URL> (990)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/04212015112D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
    2.4249    7.0000    0.0000 O   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
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 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
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (991)
1515

>  <Formula> (991)
C18H30ClN3O5

>  <MolWeight> (991)
403.9009

>  <Cat> (991)
S4277

>  <Name> (991)
Bambuterol HCl

>  <Synonyms> (991)
N/A

>  <Target> (991)
Adrenergic Receptor

>  <Form> (991)
Hydrochloride

>  <CAS> (991)
81732-46-9

>  <URL> (991)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/04212015112D

 21 22  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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    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  3  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (992)
1516

>  <Formula> (992)
C17H21ClN2S

>  <MolWeight> (992)
320.88004

>  <Cat> (992)
S4293

>  <Name> (992)
Promethazine HCl

>  <Synonyms> (992)
N/A

>  <Target> (992)
Histamine Receptor

>  <Form> (992)
Hydrochloride

>  <CAS> (992)
58-33-3

>  <URL> (992)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/04212015112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.0000    2.8000    0.0000 Cl  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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    9.6995    2.8000    0.0000 N   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
    4.8497    0.0000    0.0000 O   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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (993)
1517

>  <Formula> (993)
C14H23Cl2N3O2

>  <MolWeight> (993)
336.25732

>  <Cat> (993)
S4289

>  <Name> (993)
MetoclopraMide HCl

>  <Synonyms> (993)
N/A

>  <Target> (993)
Dopamine Receptor

>  <Form> (993)
Hydrochloride

>  <CAS> (993)
7232-21-5

>  <URL> (993)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/04212015112D

 24 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
    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   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
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 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
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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  9  1  0  0  0  0
  8 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (994)
1519

>  <Formula> (994)
C21H28ClNO

>  <MolWeight> (994)
345.90612

>  <Cat> (994)
S4292

>  <Name> (994)
Diphenidol HCl

>  <Synonyms> (994)
N/A

>  <Target> (994)
AChR

>  <Form> (994)
Hydrochloride

>  <CAS> (994)
3254-89-5

>  <URL> (994)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Digoxin .cdx
csChFnd80/04212015112D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  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
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  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
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9782    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5879    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    9.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879    9.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7650    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553   10.9608    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    2.1000    0.0000 C   0  0  2  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    4.2000    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
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 H   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
    0.0000    4.2000    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
  8  7  1  6  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  8  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 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 18  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  1  0  0  0  0
 28 24  1  0  0  0  0
 25 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
 31 32  1  1  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 32  2  0  0  0  0
 35 37  2  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 26 45  1  1  0  0  0
 27 46  1  1  0  0  0
 25 47  1  1  0  0  0
 23 48  1  1  0  0  0
 24 49  1  6  0  0  0
 18 50  1  1  0  0  0
 17 51  1  1  0  0  0
 13 52  1  1  0  0  0
 11 53  1  6  0  0  0
  9 54  1  6  0  0  0
  5 55  1  1  0  0  0
  3 56  1  6  0  0  0
  1 57  1  1  0  0  0
 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
 43 60  1  6  0  0  0
 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (995)
1520

>  <Formula> (995)
C41H64O14

>  <MolWeight> (995)
780.93846

>  <Cat> (995)
S4290

>  <Name> (995)
Digoxin

>  <Synonyms> (995)
N/A

>  <Target> (995)
Sodium Channel

>  <Form> (995)
Free Base

>  <CAS> (995)
20830-75-5

>  <URL> (995)
http://www.selleckchem.com/products/digoxin.html

$$$$
Dicoumarol.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    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
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  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 14  2  0  0  0  0
 15 20  2  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  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (996)
1521

>  <Formula> (996)
C19H12O6

>  <MolWeight> (996)
336.29498

>  <Cat> (996)
S4299

>  <Name> (996)
Dicoumarol

>  <Synonyms> (996)
Dicumarol

>  <Target> (996)
Others

>  <Form> (996)
Free Base

>  <CAS> (996)
66-76-2

>  <URL> (996)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04212015112D

 18 17  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
    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    6.0622    2.8000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (997)
1522

>  <Formula> (997)
C13H22ClN3O

>  <MolWeight> (997)
271.78628

>  <Cat> (997)
S4294

>  <Name> (997)
Procainamide HCl

>  <Synonyms> (997)
N/A

>  <Target> (997)
Sodium Channel

>  <Form> (997)
Hydrochloride

>  <CAS> (997)
614-39-1

>  <URL> (997)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/04212015112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    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
  5  7  1  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 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 14  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1523

>  <Formula> (998)
C19H25ClN2O3

>  <MolWeight> (998)
364.8664

>  <Cat> (998)
S4291

>  <Name> (998)
Labetalol HCl

>  <Synonyms> (998)
N/A

>  <Target> (998)
Adrenergic Receptor

>  <Form> (998)
Hydrochloride

>  <CAS> (998)
32780-64-6

>  <URL> (998)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 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
    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
  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
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 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1524

>  <Formula> (999)
C14H10Cl2NNaO2

>  <MolWeight> (999)
318.13047

>  <Cat> (999)
S4295

>  <Name> (999)
Meclofenamate sodium

>  <Synonyms> (999)
N/A

>  <Target> (999)
COX

>  <Form> (999)
Sodium Salt

>  <CAS> (999)
6385-02-0

>  <URL> (999)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  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  2  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
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 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,000)
1525

>  <Formula> (1,000)
C17H17ClF6N2O

>  <MolWeight> (1,000)
414.7730992

>  <Cat> (1,000)
S4420

>  <Name> (1,000)
Mefloquine HCl

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Antifection

>  <Form> (1,000)
Hydrochloride

>  <CAS> (1,000)
51773-92-3

>  <URL> (1,000)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04212015112D

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   24.3303    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4806    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,001)
1526

>  <Formula> (1,001)
C64H110N6O16

>  <MolWeight> (1,001)
1219.5888

>  <Cat> (1,001)
S2199

>  <Name> (1,001)
Aliskiren Hemifumarate

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
RAAS

>  <Form> (1,001)
fumarate salt

>  <CAS> (1,001)
173334-58-2

>  <URL> (1,001)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/04212015112D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,002)
1527

>  <Formula> (1,002)
C27H31ClN2O6S

>  <MolWeight> (1,002)
547.06284

>  <Cat> (1,002)
S3037

>  <Name> (1,002)
Bepotastine Besilate

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
Histamine Receptor

>  <Form> (1,002)
Besilate salt

>  <CAS> (1,002)
190786-44-8

>  <URL> (1,002)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,003)
1528

>  <Formula> (1,003)
C24H25ClFN5O3

>  <MolWeight> (1,003)
485.9384032

>  <Cat> (1,003)
S1011

>  <Name> (1,003)
Afatinib (BIBW2992)

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
EGFR

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
439081-18-2

>  <URL> (1,003)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/04212015112D

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111112  2  0  0  0  0
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M  END
>  <Mol_ID> (1,004)
1529

>  <Formula> (1,004)
C72H101N17O26

>  <MolWeight> (1,004)
1620.67064

>  <Cat> (1,004)
S1373

>  <Name> (1,004)
Daptomycin

>  <Synonyms> (1,004)
LY146032

>  <Target> (1,004)
Others

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
103060-53-3

>  <URL> (1,004)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,005)
1532

>  <Formula> (1,005)
C37H56F7N6O16P

>  <MolWeight> (1,005)
1004.8337234

>  <Cat> (1,005)
S3038

>  <Name> (1,005)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,005)
MK-0517

>  <Target> (1,005)
Others

>  <Form> (1,005)
dimeglumine salt

>  <CAS> (1,005)
265121-04-8

>  <URL> (1,005)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,006)
1533

>  <Formula> (1,006)
C22H26ClF2NO4

>  <MolWeight> (1,006)
441.8959464

>  <Cat> (1,006)
S1549

>  <Name> (1,006)
Nebivolol HCl

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Adrenergic Receptor

>  <Form> (1,006)
Hydrochloride

>  <CAS> (1,006)
152520-56-4

>  <URL> (1,006)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Ouabain Octahydrate.cdx
csChFnd80/04212015112D

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  1  2  1  0  0  0  0
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 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1534

>  <Formula> (1,007)
C29H60O20

>  <MolWeight> (1,007)
728.7747

>  <Cat> (1,007)
S4016

>  <Name> (1,007)
Ouabain

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Sodium Channel

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
630-60-4

>  <URL> (1,007)
http://www.selleckchem.com/products/ouabain.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04212015112D

 58 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,008)
1535

>  <Formula> (1,008)
C44H69NO12

>  <MolWeight> (1,008)
804.01816

>  <Cat> (1,008)
S5003

>  <Name> (1,008)
Tacrolimus (FK506)

>  <Synonyms> (1,008)
FR900506

>  <Target> (1,008)
mTOR

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
104987-11-3

>  <URL> (1,008)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,009)
1536

>  <Formula> (1,009)
C44H54CaF2N6O12S2

>  <MolWeight> (1,009)
1001.1373664

>  <Cat> (1,009)
S2169

>  <Name> (1,009)
Rosuvastatin Calcium

>  <Synonyms> (1,009)
ZD4522

>  <Target> (1,009)
HMG-CoA Reductase

>  <Form> (1,009)
Calcium salt

>  <CAS> (1,009)
147098-20-2

>  <URL> (1,009)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,010)
1538

>  <Formula> (1,010)
C56H87NO16

>  <MolWeight> (1,010)
1030.28708

>  <Cat> (1,010)
S1044

>  <Name> (1,010)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
mTOR

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
162635-04-3

>  <URL> (1,010)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,011)
1539

>  <Formula> (1,011)
C26H44O9

>  <MolWeight> (1,011)
500.62216

>  <Cat> (1,011)
S4297

>  <Name> (1,011)
Mupirocin

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
DNA/RNA Synthesis

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
12650-69-0

>  <URL> (1,011)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/04212015112D

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 31 35  1  0  0  0  0
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 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,012)
1543

>  <Formula> (1,012)
C25H31N7O6

>  <MolWeight> (1,012)
525.55694

>  <Cat> (1,012)
S2018

>  <Name> (1,012)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
FLT3

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
1291074-87-7

>  <URL> (1,012)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1544

>  <Formula> (1,013)
C14H16ClF2N3S

>  <MolWeight> (1,013)
331.8117464

>  <Cat> (1,013)
S4926

>  <Name> (1,013)
(R)-Nepicastat HCl

>  <Synonyms> (1,013)
RS-25560-198 HCl

>  <Target> (1,013)
Hydroxylase

>  <Form> (1,013)
Hydrochloride

>  <CAS> (1,013)
195881-94-8

>  <URL> (1,013)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/04212015112D

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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 26 27  2  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1545

>  <Formula> (1,014)
C21H32N3O5P

>  <MolWeight> (1,014)
437.469641

>  <Cat> (1,014)
S4143

>  <Name> (1,014)
Pentoxyverine Citrate

>  <Synonyms> (1,014)
Carbetapentane Citrate

>  <Target> (1,014)
AChR

>  <Form> (1,014)
Citrate

>  <CAS> (1,014)
23142-01-0

>  <URL> (1,014)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,015)
1546

>  <Formula> (1,015)
C18H29ClN2O

>  <MolWeight> (1,015)
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>  <Cat> (1,015)
S4061

>  <Name> (1,015)
Levobupivacaine HCl

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Sodium Channel

>  <Form> (1,015)
Hydrochloride

>  <CAS> (1,015)
27262-48-2

>  <URL> (1,015)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,016)
1547

>  <Formula> (1,016)
C15H13NO3

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>  <Cat> (1,016)
S1646

>  <Name> (1,016)
Ketorolac

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
COX

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
74103-07-4

>  <URL> (1,016)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,017)
1549

>  <Formula> (1,017)
C29H38N4O6

>  <MolWeight> (1,017)
538.63522

>  <Cat> (1,017)
S2663

>  <Name> (1,017)
WAY-100635 Maleate

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
5-HT Receptor

>  <Form> (1,017)
Maleate

>  <CAS> (1,017)
1092679-51-0

>  <URL> (1,017)
http://www.selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,018)
1550

>  <Formula> (1,018)
C21H22Cl2FN5O

>  <MolWeight> (1,018)
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>  <Cat> (1,018)
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>  <Name> (1,018)
Crizotinib (PF-02341066)

>  <Synonyms> (1,018)
N/A 

>  <Target> (1,018)
c-Met, ALK

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Free Base

>  <CAS> (1,018)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,018)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,019)
1551

>  <Formula> (1,019)
C29H36N6O6

>  <MolWeight> (1,019)
564.63274

>  <Cat> (1,019)
S2229

>  <Name> (1,019)
Eltrombopag olamine

>  <Synonyms> (1,019)
SB-497115-GR, SB497115

>  <Target> (1,019)
Thrombin

>  <Form> (1,019)
diolamine

>  <CAS> (1,019)
496775-62-3

>  <URL> (1,019)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,020)
1552

>  <Formula> (1,020)
C25H22N4O4

>  <MolWeight> (1,020)
442.46658

>  <Cat> (1,020)
S4502

>  <Name> (1,020)
Eltrombopag

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Thrombin

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
496775-61-2

>  <URL> (1,020)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S4002.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,021)
1553

>  <Formula> (1,021)
C16H20F6N5O6P

>  <MolWeight> (1,021)
523.3240802

>  <Cat> (1,021)
S4002

>  <Name> (1,021)
Sitagliptin phosphate monohydrate

>  <Synonyms> (1,021)
MK-0431

>  <Target> (1,021)
DPP-4

>  <Form> (1,021)
phosphate &monohydrate

>  <CAS> (1,021)
654671-77-9

>  <URL> (1,021)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,022)
1558

>  <Formula> (1,022)
C32H34O10

>  <MolWeight> (1,022)
578.60636

>  <Cat> (1,022)
S2303

>  <Name> (1,022)
gossypol-Acetic acid

>  <Synonyms> (1,022)
Pogosin, AT101

>  <Target> (1,022)
Dehydrogenase

>  <Form> (1,022)
Acetate

>  <CAS> (1,022)
12542-36-8

>  <URL> (1,022)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,023)
1559

>  <Formula> (1,023)
C21H28Cl2N6O2

>  <MolWeight> (1,023)
467.39202

>  <Cat> (1,023)
S1096

>  <Name> (1,023)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
HDAC

>  <Form> (1,023)
Dihydrochloride

>  <CAS> (1,023)
875320-31-3

>  <URL> (1,023)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,024)
1560

>  <Formula> (1,024)
C27H27FN8O3

>  <MolWeight> (1,024)
530.5534832

>  <Cat> (1,024)
S1056

>  <Name> (1,024)
AC480 (BMS-599626)

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
HER2

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
714971-09-2

>  <URL> (1,024)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,025)
1561

>  <Formula> (1,025)
C5H6N4OS

>  <MolWeight> (1,025)
170.19234

>  <Cat> (1,025)
S4504

>  <Name> (1,025)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
DNA/RNA Synthesis

>  <Form> (1,025)
Monohydrate

>  <CAS> (1,025)
6112-76-1

>  <URL> (1,025)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,026)
1563

>  <Formula> (1,026)
C21H20ClNO5

>  <MolWeight> (1,026)
401.8402

>  <Cat> (1,026)
S1230

>  <Name> (1,026)
Flavopiridol (Alvocidib)

>  <Synonyms> (1,026)
NSC 649890 HCl,HMR-1275

>  <Target> (1,026)
CDK

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
146426-40-6

>  <URL> (1,026)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04212015112D

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 10 12  2  0  0  0  0
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 28 23  1  0  0  0  0
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 29 30  2  0  0  0  0
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 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> (1,027)
1564

>  <Formula> (1,027)
C32H37NO8

>  <MolWeight> (1,027)
563.63808

>  <Cat> (1,027)
S1238

>  <Name> (1,027)
Tamoxifen

>  <Synonyms> (1,027)
10540-29-1

>  <Target> (1,027)
Estrogen/progestogen Receptor

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
ICI 46474

>  <URL> (1,027)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/04212015112D

 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
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M  END
>  <Mol_ID> (1,028)
1565

>  <Formula> (1,028)
C46H60N4O13S

>  <MolWeight> (1,028)
909.0526

>  <Cat> (1,028)
S4505

>  <Name> (1,028)
Vinblastine sulfate

>  <Synonyms> (1,028)
NSC49842

>  <Target> (1,028)
Microtubule Associated

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
143-67-9

>  <URL> (1,028)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/04212015112D

 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
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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,029)
1566

>  <Formula> (1,029)
C4H6N4O3S2

>  <MolWeight> (1,029)
222.24544

>  <Cat> (1,029)
S4506

>  <Name> (1,029)
Acetazolamide

>  <Synonyms> (1,029)
Diamox

>  <Target> (1,029)
Carbonic Anhydrase

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
59-66-5

>  <URL> (1,029)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Fenofibric acid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,030)
1573

>  <Formula> (1,030)
C17H15ClO4

>  <MolWeight> (1,030)
318.7516

>  <Cat> (1,030)
S4527

>  <Name> (1,030)
Fenofibric acid

>  <Synonyms> (1,030)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
42017-89-0

>  <URL> (1,030)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,031)
1574

>  <Formula> (1,031)
C16H14O3

>  <MolWeight> (1,031)
254.28056

>  <Cat> (1,031)
S4526

>  <Name> (1,031)
Fenbufen

>  <Synonyms> (1,031)
Lederfen, CL-82204

>  <Target> (1,031)
COX

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
36330-85-5

>  <URL> (1,031)
http://www.selleckchem.com/products/fenbufen.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,032)
1575

>  <Formula> (1,032)
C20H19NO4

>  <MolWeight> (1,032)
337.36916

>  <Cat> (1,032)
S2857

>  <Name> (1,032)
(-)-MK 801 maleate

>  <Synonyms> (1,032)
C13737

>  <Target> (1,032)
GluR

>  <Form> (1,032)
maleate

>  <CAS> (1,032)
121917-57-5

>  <URL> (1,032)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
1576

>  <Formula> (1,033)
C20H19NO4

>  <MolWeight> (1,033)
337.36916

>  <Cat> (1,033)
S2876

>  <Name> (1,033)
(+)-MK 801 maleate

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
GluR

>  <Form> (1,033)
maleate

>  <CAS> (1,033)
77086-22-7

>  <URL> (1,033)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,034)
1577

>  <Formula> (1,034)
C23H36N4O10S2

>  <MolWeight> (1,034)
592.68274

>  <Cat> (1,034)
S4007

>  <Name> (1,034)
Pentamidine isethionate

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Others

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
140-64-7

>  <URL> (1,034)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/04212015112D

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   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    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  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1578

>  <Formula> (1,035)
C17H18N3NaO3S

>  <MolWeight> (1,035)
367.39789

>  <Cat> (1,035)
S2233

>  <Name> (1,035)
Esomeprazole sodium

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
ATPase

>  <Form> (1,035)
Sodium salt

>  <CAS> (1,035)
161796-78-7

>  <URL> (1,035)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/04212015112D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  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
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  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 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 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1579

>  <Formula> (1,036)
C34H36MgN6O6S2

>  <MolWeight> (1,036)
713.12124

>  <Cat> (1,036)
S1743

>  <Name> (1,036)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Proton Pump

>  <Form> (1,036)
Magnesium salt

>  <CAS> (1,036)
161973-10-0

>  <URL> (1,036)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$

csChFnd80/04212015112D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1582

>  <Formula> (1,037)
C6H13Li3O11

>  <MolWeight> (1,037)
281.98382

>  <Cat> (1,037)
S4519

>  <Name> (1,037)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,037)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,037)
Others

>  <Form> (1,037)
Free Base

>  <CAS> (1,037)
6080-58-6

>  <URL> (1,037)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
Nitrofurantoin.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    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  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  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1586

>  <Formula> (1,038)
C8H6N4O5

>  <MolWeight> (1,038)
238.15704

>  <Cat> (1,038)
S4536

>  <Name> (1,038)
Nitrofurantoin

>  <Synonyms> (1,038)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,038)
Antifection

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
67-20-9

>  <URL> (1,038)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Bithionol.cdx
csChFnd80/04212015112D

 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> (1,039)
1591

>  <Formula> (1,039)
C12H6Cl4O2S

>  <MolWeight> (1,039)
356.05184

>  <Cat> (1,039)
S4552

>  <Name> (1,039)
Bithionol

>  <Synonyms> (1,039)
Actamer

>  <Target> (1,039)
cAMP

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
97-18-7

>  <URL> (1,039)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/04212015112D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1593

>  <Formula> (1,040)
CH7ClN4

>  <MolWeight> (1,040)
110.54608

>  <Cat> (1,040)
S4548

>  <Name> (1,040)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,040)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,040)
Others

>  <Form> (1,040)
hydrochloride

>  <CAS> (1,040)
1937-19-5

>  <URL> (1,040)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/04212015112D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1594

>  <Formula> (1,041)
C16H29N3O8

>  <MolWeight> (1,041)
391.41676

>  <Cat> (1,041)
S4564

>  <Name> (1,041)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Antifection

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
1642-54-2

>  <URL> (1,041)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/04212015112D

 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> (1,042)
1595

>  <Formula> (1,042)
C14H8O4

>  <MolWeight> (1,042)
240.21092

>  <Cat> (1,042)
S4561

>  <Name> (1,042)
Danthron

>  <Synonyms> (1,042)
chrysazin, Antrapurol

>  <Target> (1,042)
Others

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
117-10-2

>  <URL> (1,042)
http://www.selleckchem.com/products/danthron.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 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
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1596

>  <Formula> (1,043)
C20H32ClNO

>  <MolWeight> (1,043)
337.92718

>  <Cat> (1,043)
S4542

>  <Name> (1,043)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,043)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,043)
AChR

>  <Form> (1,043)
hydrochloride

>  <CAS> (1,043)
52-49-3

>  <URL> (1,043)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04212015112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1597

>  <Formula> (1,044)
C14H24Cl2N2O3

>  <MolWeight> (1,044)
339.25796

>  <Cat> (1,044)
S4543

>  <Name> (1,044)
Trimetazidine dihydrochloride

>  <Synonyms> (1,044)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,044)
Others

>  <Form> (1,044)
Dihydrochloride

>  <CAS> (1,044)
13171-25-0

>  <URL> (1,044)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/04212015112D

 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> (1,045)
1598

>  <Formula> (1,045)
C16H14F2N3NaO4S

>  <MolWeight> (1,045)
405.3516364

>  <Cat> (1,045)
S4538

>  <Name> (1,045)
Pantoprazole sodium

>  <Synonyms> (1,045)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,045)
Proton Pump

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
138786-67-1

>  <URL> (1,045)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1599

>  <Formula> (1,046)
C7H6O3

>  <MolWeight> (1,046)
138.12074

>  <Cat> (1,046)
S4539

>  <Name> (1,046)
Salicylic acid

>  <Synonyms> (1,046)
2-Hydroxybenzoic acid

>  <Target> (1,046)
COX

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
69-72-7

>  <URL> (1,046)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/04212015112D

 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> (1,047)
1600

>  <Formula> (1,047)
C16H18ClN3S

>  <MolWeight> (1,047)
319.85222

>  <Cat> (1,047)
S4535

>  <Name> (1,047)
Methylene Blue

>  <Synonyms> (1,047)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,047)
Others

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
61-73-4

>  <URL> (1,047)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1603

>  <Formula> (1,048)
C12H18O2

>  <MolWeight> (1,048)
194.27012

>  <Cat> (1,048)
S4571

>  <Name> (1,048)
Hexylresorcinol

>  <Synonyms> (1,048)
4-Hexylresorcinol

>  <Target> (1,048)
Tyrosinase

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
136-77-6

>  <URL> (1,048)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/04212015112D

 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> (1,049)
1604

>  <Formula> (1,049)
C22H28Cl2F3N3OS

>  <MolWeight> (1,049)
510.4434296

>  <Cat> (1,049)
S4569

>  <Name> (1,049)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,049)
Prolixin

>  <Target> (1,049)
Dopamine Receptor

>  <Form> (1,049)
dihydrochloride

>  <CAS> (1,049)
146-56-5

>  <URL> (1,049)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/04212015112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  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
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1612

>  <Formula> (1,050)
C16H15N2NaO6S2

>  <MolWeight> (1,050)
418.41987

>  <Cat> (1,050)
S4594

>  <Name> (1,050)
Cephalothin

>  <Synonyms> (1,050)
Cefalotin

>  <Target> (1,050)
Antifection

>  <Form> (1,050)
Free Base

>  <CAS> (1,050)
58-71-9

>  <URL> (1,050)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  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  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1613

>  <Formula> (1,051)
C23H29ClO4

>  <MolWeight> (1,051)
404.92696

>  <Cat> (1,051)
S4593

>  <Name> (1,051)
Chlormadinone acetate

>  <Synonyms> (1,051)
Gestafortin

>  <Target> (1,051)
Estrogen/progestogen

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
302-22-7

>  <URL> (1,051)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Xylitol.cdx
csChFnd80/04212015112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    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
    4.8497    1.4000    0.0000 C   0  0  2  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
    3.6373    2.1000    0.0000 C   0  0  1  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    1.4000    0.0000 C   0  0  2  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
    1.2124    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1615

>  <Formula> (1,052)
C5H12O5

>  <MolWeight> (1,052)
152.14578

>  <Cat> (1,052)
S4546

>  <Name> (1,052)
Xylitol

>  <Synonyms> (1,052)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,052)
Others

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
87-99-0

>  <URL> (1,052)
http://www.selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/04212015112D

  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> (1,053)
1616

>  <Formula> (1,053)
C3H7NO2

>  <MolWeight> (1,053)
89.09318

>  <Cat> (1,053)
S4544

>  <Name> (1,053)
Urethane

>  <Synonyms> (1,053)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,053)
Others

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
51-79-6

>  <URL> (1,053)
http://www.selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/04212015112D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1617

>  <Formula> (1,054)
C36H42ClN3O6

>  <MolWeight> (1,054)
648.18818

>  <Cat> (1,054)
S4597

>  <Name> (1,054)
Lercanidipine (hydrochloride)

>  <Synonyms> (1,054)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,054)
Calcium Channel

>  <Form> (1,054)
hydrochloride

>  <CAS> (1,054)
132866-11-6

>  <URL> (1,054)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  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
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1619

>  <Formula> (1,055)
C14H13N8NaO4S3

>  <MolWeight> (1,055)
476.48899

>  <Cat> (1,055)
S4595

>  <Name> (1,055)
Cefazolin Sodium

>  <Synonyms> (1,055)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,055)
Antifection

>  <Form> (1,055)
Sodium Salt

>  <CAS> (1,055)
27164-46-1

>  <URL> (1,055)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4587 Dithranol.cdx
csChFnd80/04212015112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    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
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1621

>  <Formula> (1,056)
C6H10N4

>  <MolWeight> (1,056)
138.1704

>  <Cat> (1,056)
S4587

>  <Name> (1,056)
Pentylenetetrazol

>  <Synonyms> (1,056)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,056)
GABA Receptor

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
54-95-5

>  <URL> (1,056)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    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 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  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1622

>  <Formula> (1,057)
C9H10ClNO2

>  <MolWeight> (1,057)
199.6342

>  <Cat> (1,057)
S4586

>  <Name> (1,057)
4-Chloro-DL-phenylalanine

>  <Synonyms> (1,057)
Fenclonine, PCPA, CP-10188

>  <Target> (1,057)
Hydroxylase

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
7424-00-2

>  <URL> (1,057)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/04212015112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    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  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1626

>  <Formula> (1,058)
C6H6O2

>  <MolWeight> (1,058)
110.11064

>  <Cat> (1,058)
S4580

>  <Name> (1,058)
Hydroquinone

>  <Synonyms> (1,058)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,058)
ROS

>  <Form> (1,058)
Free Base

>  <CAS> (1,058)
123-31-9

>  <URL> (1,058)
http://www.selleckchem.com/products/hydroquinone.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/04212015112D

 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> (1,059)
1627

>  <Formula> (1,059)
C13H12N2O3S

>  <MolWeight> (1,059)
276.31098

>  <Cat> (1,059)
S4576

>  <Name> (1,059)
Sulfabenzamide

>  <Synonyms> (1,059)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,059)
Antifection

>  <Form> (1,059)
Free Base

>  <CAS> (1,059)
127-71-9

>  <URL> (1,059)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/04212015112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    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
  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  9  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
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 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
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1629

>  <Formula> (1,060)
C20H27ClN2O4

>  <MolWeight> (1,060)
394.89238

>  <Cat> (1,060)
S4619

>  <Name> (1,060)
Itopride hydrochloride

>  <Synonyms> (1,060)
Ganaton, HSR803

>  <Target> (1,060)
AChR

>  <Form> (1,060)
hydrochloride

>  <CAS> (1,060)
122892-31-3

>  <URL> (1,060)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/04212015112D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    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 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1631

>  <Formula> (1,061)
C20H28Cl3N3O3

>  <MolWeight> (1,061)
464.81362

>  <Cat> (1,061)
S4589

>  <Name> (1,061)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Transferase,Histone

>  <Form> (1,061)
dihydrochloride dihydrate

>  <CAS> (1,061)
6398-98-7

>  <URL> (1,061)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1632

>  <Formula> (1,062)
C19H21N3O

>  <MolWeight> (1,062)
307.38954

>  <Cat> (1,062)
S4625

>  <Name> (1,062)
Alcaftadine

>  <Synonyms> (1,062)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,062)
Histamine Receptor

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
147084-10-4

>  <URL> (1,062)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    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  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
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1634

>  <Formula> (1,063)
C8H7ClN2O2S

>  <MolWeight> (1,063)
230.67138

>  <Cat> (1,063)
S4630

>  <Name> (1,063)
Diazoxide

>  <Synonyms> (1,063)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,063)
Potassium Channel

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
364-98-7

>  <URL> (1,063)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    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
  6 12  2  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 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1635

>  <Formula> (1,064)
C23H21ClO3

>  <MolWeight> (1,064)
380.86404

>  <Cat> (1,064)
S4629

>  <Name> (1,064)
Chlorotrianisene

>  <Synonyms> (1,064)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,064)
Estrogen/progestogen Receptor

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
569-57-3

>  <URL> (1,064)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 14 19  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1636

>  <Formula> (1,065)
C23H20N2O3S

>  <MolWeight> (1,065)
404.4815

>  <Cat> (1,065)
S4628

>  <Name> (1,065)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,065)
G-28315, NSC 75925

>  <Target> (1,065)
COX

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
57-96-5

>  <URL> (1,065)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1637

>  <Formula> (1,066)
C7H11NO2

>  <MolWeight> (1,066)
141.16774

>  <Cat> (1,066)
S4626

>  <Name> (1,066)
Ethosuximide

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Calcium Channel

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
77-67-8

>  <URL> (1,066)
http://www.selleckchem.com/products/ethosuximide.html

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  8 14  2  0  0  0  0
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 13 16  2  0  0  0  0
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 14 16  1  0  0  0  0
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  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1639

>  <Formula> (1,067)
C18H28BrNO2

>  <MolWeight> (1,067)
370.32442

>  <Cat> (1,067)
S4617

>  <Name> (1,067)
Dextromethorphan (hydrobromide hydrate)

>  <Synonyms> (1,067)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,067)
AChR

>  <Form> (1,067)
hydrobromide

>  <CAS> (1,067)
6700-34-1

>  <URL> (1,067)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/04212015112D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3619    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    4.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9471    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3152    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6737    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  1 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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 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
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 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1640

>  <Formula> (1,068)
C25H27N3O2S

>  <MolWeight> (1,068)
433.56578

>  <Cat> (1,068)
S4639

>  <Name> (1,068)
Brexpiprazole

>  <Synonyms> (1,068)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,068)
Dopamine Receptor

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
913611-97-9

>  <URL> (1,068)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    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  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 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
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
1641

>  <Formula> (1,069)
C17H14BrN3O2S

>  <MolWeight> (1,069)
404.28096

>  <Cat> (1,069)
S4640

>  <Name> (1,069)
Lesinurad

>  <Synonyms> (1,069)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,069)
Others

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
878672-00-5

>  <URL> (1,069)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,070)
1642

>  <Formula> (1,070)
C21H22ClNR

>  <MolWeight> (1,070)
323.85908

>  <Cat> (1,070)
S4635

>  <Name> (1,070)
Cyproheptadine hydrochloride

>  <Synonyms> (1,070)
Periactin hydrochloride, Peritol

>  <Target> (1,070)
5-HT Receptor

>  <Form> (1,070)
Hydrochloride Sesquihydrate

>  <CAS> (1,070)
41354-29-4

>  <URL> (1,070)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/04212015112D

 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
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  3  7  2  0  0  0  0
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  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> (1,071)
1644

>  <Formula> (1,071)
C16H13N3O3

>  <MolWeight> (1,071)
295.29272

>  <Cat> (1,071)
S4610

>  <Name> (1,071)
Mebendazole

>  <Synonyms> (1,071)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,071)
Antifection

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
31431-39-7

>  <URL> (1,071)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
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A   27
0.5H2O
M  END
>  <Mol_ID> (1,072)
1645

>  <Formula> (1,072)
C18H20FN3O4R

>  <MolWeight> (1,072)
361.3675032

>  <Cat> (1,072)
S4604

>  <Name> (1,072)
Levofloxacin hydrate

>  <Synonyms> (1,072)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,072)
Topoisomerase

>  <Form> (1,072)
hydrate

>  <CAS> (1,072)
138199-71-0

>  <URL> (1,072)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04212015112D

 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
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M  END
>  <Mol_ID> (1,073)
1646

>  <Formula> (1,073)
C7H6O5

>  <MolWeight> (1,073)
170.11954

>  <Cat> (1,073)
S4603

>  <Name> (1,073)
Gallic acid

>  <Synonyms> (1,073)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,073)
ROS

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
149-91-7

>  <URL> (1,073)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,074)
1647

>  <Formula> (1,074)
C13H8F2O3

>  <MolWeight> (1,074)
250.1976264

>  <Cat> (1,074)
S4609

>  <Name> (1,074)
Diflunisal

>  <Synonyms> (1,074)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,074)
COX

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
22494-42-4

>  <URL> (1,074)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,075)
1650

>  <Formula> (1,075)
C19H18N2O4S

>  <MolWeight> (1,075)
370.42222

>  <Cat> (1,075)
S4656

>  <Name> (1,075)
Parecoxib

>  <Synonyms> (1,075)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,075)
COX

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
198470-84-7

>  <URL> (1,075)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/04212015112D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,076)
1652

>  <Formula> (1,076)
C32H35ClN18O10S6

>  <MolWeight> (1,076)
1059.5779

>  <Cat> (1,076)
S4647

>  <Name> (1,076)
Cefmenoxime hydrochloride

>  <Synonyms> (1,076)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,076)
Antifection

>  <Form> (1,076)
hydrochloride

>  <CAS> (1,076)
75738-58-8

>  <URL> (1,076)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/04212015112D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1653

>  <Formula> (1,077)
C20H37NaO7S

>  <MolWeight> (1,077)
444.55835

>  <Cat> (1,077)
S4588

>  <Name> (1,077)
Docusate Sodium

>  <Synonyms> (1,077)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,077)
Opioid Receptor

>  <Form> (1,077)
sodium salt

>  <CAS> (1,077)
577-11-7

>  <URL> (1,077)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/04212015112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1655

>  <Formula> (1,078)
C14H16N2

>  <MolWeight> (1,078)
212.29024

>  <Cat> (1,078)
S4650

>  <Name> (1,078)
Atipamezole

>  <Synonyms> (1,078)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,078)
Adrenergic Receptor

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
104054-27-5

>  <URL> (1,078)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1656

>  <Formula> (1,079)
C14H17ClN2

>  <MolWeight> (1,079)
248.75118

>  <Cat> (1,079)
S4649

>  <Name> (1,079)
Atipamezole hydrochloride

>  <Synonyms> (1,079)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,079)
Adrenergic Receptor

>  <Form> (1,079)
hydrochloride

>  <CAS> (1,079)
104075-48-1

>  <URL> (1,079)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/04212015112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    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
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    5.3638    0.0000 Br  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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  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
 20 22  1  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
M  END
>  <Mol_ID> (1,080)
1657

>  <Formula> (1,080)
C21H28BrNO3

>  <MolWeight> (1,080)
422.35592

>  <Cat> (1,080)
S4623

>  <Name> (1,080)
Methylbenactyzine Bromide

>  <Synonyms> (1,080)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (1,080)
AChR

>  <Form> (1,080)
bromide 

>  <CAS> (1,080)
3166-62-9

>  <URL> (1,080)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/04212015112D

  5  4  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 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
M  END
>  <Mol_ID> (1,081)
1660

>  <Formula> (1,081)
C2H5NO2

>  <MolWeight> (1,081)
75.0666

>  <Cat> (1,081)
S4602

>  <Name> (1,081)
Acetohydroxamic acid

>  <Synonyms> (1,081)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,081)
Antifection

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
546-88-3

>  <URL> (1,081)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1663

>  <Formula> (1,082)
C9H16O4

>  <MolWeight> (1,082)
188.22094

>  <Cat> (1,082)
S4550

>  <Name> (1,082)
Azelaic acid

>  <Synonyms> (1,082)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,082)
Antifection

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
123-99-9

>  <URL> (1,082)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1665

>  <Formula> (1,083)
C19H26ClN5O4

>  <MolWeight> (1,083)
423.89384

>  <Cat> (1,083)
S4679

>  <Name> (1,083)
Terazosin HCl 

>  <Synonyms> (1,083)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,083)
Adrenergic Receptor

>  <Form> (1,083)
hydrochloride

>  <CAS> (1,083)
63074-08-8

>  <URL> (1,083)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  1  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  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1666

>  <Formula> (1,084)
C27H40O4

>  <MolWeight> (1,084)
428.6041

>  <Cat> (1,084)
S4674

>  <Name> (1,084)
Hydroxyprogesterone caproate

>  <Synonyms> (1,084)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,084)
Estrogen/progestogen Receptor

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
630-56-8

>  <URL> (1,084)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/04212015112D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    7.2746    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,085)
1667

>  <Formula> (1,085)
C23H34N6O7S2

>  <MolWeight> (1,085)
570.68206

>  <Cat> (1,085)
S4683

>  <Name> (1,085)
Sildenafil Mesylate

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
PDE

>  <Form> (1,085)
Mesylate

>  <CAS> (1,085)
1308285-21-3

>  <URL> (1,085)
http://www.selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/04212015112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,086)
1668

>  <Formula> (1,086)
C9H10Cl3N3O

>  <MolWeight> (1,086)
282.5542

>  <Cat> (1,086)
S4693

>  <Name> (1,086)
Guanfacine Hydrochloride

>  <Synonyms> (1,086)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,086)
5-HT Receptor

>  <Form> (1,086)
hydrochloride

>  <CAS> (1,086)
29110-48-3

>  <URL> (1,086)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4691 Oxybenzone.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8851    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1669

>  <Formula> (1,087)
C14H12O3

>  <MolWeight> (1,087)
228.24328

>  <Cat> (1,087)
S4691

>  <Name> (1,087)
Oxybenzone

>  <Synonyms> (1,087)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,087)
Others

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
131-57-7

>  <URL> (1,087)
http://www.selleckchem.com/products/oxybenzone.html

$$$$

csChFnd80/04212015112D

 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
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   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
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    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
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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
  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> (1,088)
1670

>  <Formula> (1,088)
C20H29N2NaO11S

>  <MolWeight> (1,088)
528.50583

>  <Cat> (1,088)
S4666

>  <Name> (1,088)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,088)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,088)
Serine Protease

>  <Form> (1,088)
Sodium salt tetrahydrate

>  <CAS> (1,088)
201677-61-4

>  <URL> (1,088)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1672

>  <Formula> (1,089)
C20H26ClNO2S2

>  <MolWeight> (1,089)
412.00894

>  <Cat> (1,089)
S4661

>  <Name> (1,089)
Tiagabine hydrochloride

>  <Synonyms> (1,089)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,089)
GABA Receptor

>  <Form> (1,089)
hydrochloride

>  <CAS> (1,089)
145821-59-6

>  <URL> (1,089)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    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  1  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
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1673

>  <Formula> (1,090)
C19H28BrNO3

>  <MolWeight> (1,090)
398.33452

>  <Cat> (1,090)
S4660

>  <Name> (1,090)
Glycopyrrolate

>  <Synonyms> (1,090)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,090)
AChR

>  <Form> (1,090)
bromide

>  <CAS> (1,090)
596-51-0

>  <URL> (1,090)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1675

>  <Formula> (1,091)
C15H23N3O4S

>  <MolWeight> (1,091)
341.42582

>  <Cat> (1,091)
S4655

>  <Name> (1,091)
Sulpiride

>  <Synonyms> (1,091)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,091)
Dopamine Receptor

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
15676-16-1

>  <URL> (1,091)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/04212015112D

 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
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 19  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,092)
1676

>  <Formula> (1,092)
C18H15ClN2O2S

>  <MolWeight> (1,092)
358.8419

>  <Cat> (1,092)
S4651

>  <Name> (1,092)
Etoricoxib

>  <Synonyms> (1,092)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,092)
COX

>  <Form> (1,092)
Free  Base

>  <CAS> (1,092)
202409-33-4

>  <URL> (1,092)
http://www.selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/04212015112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,093)
1677

>  <Formula> (1,093)
C14H9N4NaO5R

>  <MolWeight> (1,093)
336.23483

>  <Cat> (1,093)
S4648

>  <Name> (1,093)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,093)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,093)
Calcium Channel

>  <Form> (1,093)
Sodium salt hemiheptahydrate

>  <CAS> (1,093)
24868-20-0

>  <URL> (1,093)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,094)
1678

>  <Formula> (1,094)
C32H44O7

>  <MolWeight> (1,094)
540.68756

>  <Cat> (1,094)
S4646

>  <Name> (1,094)
Ciclesonide

>  <Synonyms> (1,094)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,094)
Others

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
126544-47-6

>  <URL> (1,094)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,095)
1679

>  <Formula> (1,095)
C20H21ClFNO3S

>  <MolWeight> (1,095)
409.9020432

>  <Cat> (1,095)
S4637

>  <Name> (1,095)
Prasugrel Hydrochloride

>  <Synonyms> (1,095)
Prasugrel HCl, LY 640315

>  <Target> (1,095)
P2 Receptor

>  <Form> (1,095)
hydrochloride

>  <CAS> (1,095)
389574-19-0

>  <URL> (1,095)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/04212015112D

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   11.3974    5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3079    8.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5648    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7823    2.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2175    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    1.7415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5294    1.6484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
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 16 17  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 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 37  2  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1680

>  <Formula> (1,096)
C22H34N6O16S4

>  <MolWeight> (1,096)
766.79596

>  <Cat> (1,096)
S4515

>  <Name> (1,096)
Ademetionine disulfate tosylate 

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Others

>  <Form> (1,096)
Disulfate tosylate

>  <CAS> (1,096)
97540-22-2

>  <URL> (1,096)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/04212015112D

 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
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    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
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    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> (1,097)
1681

>  <Formula> (1,097)
C15H18O3

>  <MolWeight> (1,097)
246.30162

>  <Cat> (1,097)
S4682

>  <Name> (1,097)
Loxoprofen

>  <Synonyms> (1,097)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,097)
COX

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
68767-14-6

>  <URL> (1,097)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/04212015112D

 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
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   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
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    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> (1,098)
1683

>  <Formula> (1,098)
C18H20N3NaO3S

>  <MolWeight> (1,098)
381.42447

>  <Cat> (1,098)
S4665

>  <Name> (1,098)
Rebeprazole sodium

>  <Synonyms> (1,098)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,098)
Proton Pump

>  <Form> (1,098)
sodium salt

>  <CAS> (1,098)
117976-90-6

>  <URL> (1,098)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/04212015112D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    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  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  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 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1684

>  <Formula> (1,099)
C31H47NaO6

>  <MolWeight> (1,099)
538.69105

>  <Cat> (1,099)
S4663

>  <Name> (1,099)
Fusidate Sodium

>  <Synonyms> (1,099)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,099)
Antifection

>  <Form> (1,099)
sodium salt

>  <CAS> (1,099)
751-94-0

>  <URL> (1,099)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  2  0  0  0  0
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 10  9  1  0  0  0  0
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 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1686

>  <Formula> (1,100)
C14H9ClF3NO2

>  <MolWeight> (1,100)
315.6749696

>  <Cat> (1,100)
S4685

>  <Name> (1,100)
Efavirenz

>  <Synonyms> (1,100)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,100)
Reverse Transcriptase

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
154598-52-4

>  <URL> (1,100)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/04212015112D

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    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,101)
1687

>  <Formula> (1,101)
C20H23ClN2O5

>  <MolWeight> (1,101)
406.86002

>  <Cat> (1,101)
S4696

>  <Name> (1,101)
arbinoxaMine Maleate

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Histamine Receptor

>  <Form> (1,101)
maleate

>  <CAS> (1,101)
3505-38-2

>  <URL> (1,101)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1688

>  <Formula> (1,102)
C9H12ClNO2

>  <MolWeight> (1,102)
201.65008

>  <Cat> (1,102)
S4669

>  <Name> (1,102)
Benzocaine hydrochloride

>  <Synonyms> (1,102)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,102)
Sodium Channel

>  <Form> (1,102)
hydrochloride

>  <CAS> (1,102)
23239-88-5

>  <URL> (1,102)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4668 Procaine.cdx
csChFnd80/04212015112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1689

>  <Formula> (1,103)
C13H20N2O2

>  <MolWeight> (1,103)
236.3101

>  <Cat> (1,103)
S4668

>  <Name> (1,103)
Procaine

>  <Synonyms> (1,103)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (1,103)
Sodium Channel

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
59-46-1

>  <URL> (1,103)
http://www.selleckchem.com/products/procaine.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04212015112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1690

>  <Formula> (1,104)
C14H23ClN2O

>  <MolWeight> (1,104)
270.79822

>  <Cat> (1,104)
S4667

>  <Name> (1,104)
Lidocaine hydrochloride

>  <Synonyms> (1,104)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,104)
Others

>  <Form> (1,104)
hydrochloride

>  <CAS> (1,104)
73-78-9

>  <URL> (1,104)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/04212015112D

 23 25  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  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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 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
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  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
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1691

>  <Formula> (1,105)
C19H27NO3

>  <MolWeight> (1,105)
317.42258

>  <Cat> (1,105)
S1789

>  <Name> (1,105)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
5-alpha Reductase

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
58-46-8

>  <URL> (1,105)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    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
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  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
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   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
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  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
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,106)
1692

>  <Formula> (1,106)
C24H40O4

>  <MolWeight> (1,106)
392.572

>  <Cat> (1,106)
S4689

>  <Name> (1,106)
Deoxycholic acid

>  <Synonyms> (1,106)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,106)
Others

>  <Form> (1,106)
Free Base

>  <CAS> (1,106)
83-44-3

>  <URL> (1,106)
http://www.selleckchem.com/products/deoxycholic-acid.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 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 13  1  0  0  0  0
 19 16  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 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,107)
1694

>  <Formula> (1,107)
C22H30N6ORS

>  <MolWeight> (1,107)
426.5782

>  <Cat> (1,107)
S4636

>  <Name> (1,107)
Teneligliptin hydrobromide

>  <Synonyms> (1,107)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,107)
DPP-4

>  <Form> (1,107)
hydrobromide

>  <CAS> (1,107)
906093-29-6

>  <URL> (1,107)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/04212015112D

 51 53  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  1  0  0  0
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1695

>  <Formula> (1,108)
C38H52N6O7

>  <MolWeight> (1,108)
704.85548

>  <Cat> (1,108)
S4662

>  <Name> (1,108)
Atazanavir

>  <Synonyms> (1,108)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,108)
HIV Protease

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
198904-31-3

>  <URL> (1,108)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/04212015112D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,109)
1696

>  <Formula> (1,109)
C32H43N5O4

>  <MolWeight> (1,109)
561.71492

>  <Cat> (1,109)
S2754

>  <Name> (1,109)
AT-406

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
IAP

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,109)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,110)
1697

>  <Formula> (1,110)
C10H12N4O5S

>  <MolWeight> (1,110)
300.29108

>  <Cat> (1,110)
S3077

>  <Name> (1,110)
Tazobactam

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Antifection

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (1,110)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,111)
1698

>  <Formula> (1,111)
C22H28O2

>  <MolWeight> (1,111)
324.45652

>  <Cat> (1,111)
S4673

>  <Name> (1,111)
Etonogestrel

>  <Synonyms> (1,111)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,111)
Estrogen/progestogen Receptor

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
54048-10-1

>  <URL> (1,111)
http://www.selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,112)
1699

>  <Formula> (1,112)
C55H86O24

>  <MolWeight> (1,112)
1131.25694

>  <Cat> (1,112)
S4690

>  <Name> (1,112)
Escin

>  <Synonyms> (1,112)
Aescin

>  <Target> (1,112)
Immunology & Inflammation related

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
6805-41-0

>  <URL> (1,112)
http://www.selleckchem.com/products/escin.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,113)
1701

>  <Formula> (1,113)
C26H28N2

>  <MolWeight> (1,113)
368.51392

>  <Cat> (1,113)
S4727

>  <Name> (1,113)
Cinnarizine

>  <Synonyms> (1,113)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (1,113)
Calcium Channel

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
298-57-7

>  <URL> (1,113)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,114)
1702

>  <Formula> (1,114)
C34H24N6Na4O14S4

>  <MolWeight> (1,114)
960.80524

>  <Cat> (1,114)
S4716

>  <Name> (1,114)
Evans Blue

>  <Synonyms> (1,114)
Direct Blue 53

>  <Target> (1,114)
GluR

>  <Form> (1,114)
sodium salt

>  <CAS> (1,114)
314-13-6

>  <URL> (1,114)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,115)
1703

>  <Formula> (1,115)
C9H6O4

>  <MolWeight> (1,115)
178.14154

>  <Cat> (1,115)
S4711

>  <Name> (1,115)
Esculetin

>  <Synonyms> (1,115)
Cichorigenin|Aesculetin

>  <Target> (1,115)
Others

>  <Form> (1,115)
Free Base

>  <CAS> (1,115)
305-01-1

>  <URL> (1,115)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    1.2124    1.4000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1704

>  <Formula> (1,116)
C10H7NO3

>  <MolWeight> (1,116)
189.16748

>  <Cat> (1,116)
S4719

>  <Name> (1,116)
Kynurenic acid

>  <Synonyms> (1,116)
Quinurenic acid|Kynurenate

>  <Target> (1,116)
Others

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
492-27-3

>  <URL> (1,116)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/04212015112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
 12 14  2  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 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1705

>  <Formula> (1,117)
C17H14N2

>  <MolWeight> (1,117)
246.30646

>  <Cat> (1,117)
S4728

>  <Name> (1,117)
3,3'-Diindolylmethane

>  <Synonyms> (1,117)
DIM

>  <Target> (1,117)
Others

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
24962

>  <URL> (1,117)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/04212015112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    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
  4  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> (1,118)
1706

>  <Formula> (1,118)
C8H5NO2

>  <MolWeight> (1,118)
147.1308

>  <Cat> (1,118)
S4717

>  <Name> (1,118)
Isatin

>  <Synonyms> (1,118)
2,3-Indolinedione

>  <Target> (1,118)
MAO

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
91-56-5

>  <URL> (1,118)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1707

>  <Formula> (1,119)
C7H7NO

>  <MolWeight> (1,119)
121.13658

>  <Cat> (1,119)
S4715

>  <Name> (1,119)
Benzamide

>  <Synonyms> (1,119)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (1,119)
Others

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
55-21-0

>  <URL> (1,119)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/04212015112D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1708

>  <Formula> (1,120)
C18H37NO2

>  <MolWeight> (1,120)
299.49188

>  <Cat> (1,120)
S4708

>  <Name> (1,120)
Palmitoylethanolamide

>  <Synonyms> (1,120)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,120)
PPAR

>  <Form> (1,120)
Free Base

>  <CAS> (1,120)
544-31-0

>  <URL> (1,120)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/04212015112D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    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
    0.0000    1.9124    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    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  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
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1709

>  <Formula> (1,121)
C7H16INO2

>  <MolWeight> (1,121)
273.11191

>  <Cat> (1,121)
S4718

>  <Name> (1,121)
Acetylcholine iodide

>  <Synonyms> (1,121)
Acetylcolina

>  <Target> (1,121)
Others

>  <Form> (1,121)
iodide salt

>  <CAS> (1,121)
2260-50-6

>  <URL> (1,121)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    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  1  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
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,122)
1710

>  <Formula> (1,122)
C10H20O

>  <MolWeight> (1,122)
156.2652

>  <Cat> (1,122)
S4714

>  <Name> (1,122)
(-)-Menthol

>  <Synonyms> (1,122)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,122)
Others

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
2216-51-5

>  <URL> (1,122)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/04212015112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    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
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    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
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 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 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
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1711

>  <Formula> (1,123)
C23H30O3

>  <MolWeight> (1,123)
354.4825

>  <Cat> (1,123)
S4699

>  <Name> (1,123)
Etretinate

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Retinoid Receptor

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
54350-48-0

>  <URL> (1,123)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    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
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1713

>  <Formula> (1,124)
C6H7NO2S

>  <MolWeight> (1,124)
157.19028

>  <Cat> (1,124)
S4725

>  <Name> (1,124)
Benzenesulfonamide

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Carbonic Anhydrase

>  <Form> (1,124)
Free Base

>  <CAS> (1,124)
36070

>  <URL> (1,124)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   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
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1714

>  <Formula> (1,125)
C16H15F2N3O4S

>  <MolWeight> (1,125)
383.3698064

>  <Cat> (1,125)
S2105

>  <Name> (1,125)
Pantoprazole (Protonix)

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Proton Pump

>  <Form> (1,125)
Free Base

>  <CAS> (1,125)
102625-70-7

>  <URL> (1,125)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1715

>  <Formula> (1,126)
C6H12O5

>  <MolWeight> (1,126)
164.15648

>  <Cat> (1,126)
S4701

>  <Name> (1,126)
2-Deoxy-D-glucose

>  <Synonyms> (1,126)
2-deoxyglucose, NSC 15193

>  <Target> (1,126)
Others

>  <Form> (1,126)
Free Base

>  <CAS> (1,126)
154-17-6

>  <URL> (1,126)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1716

>  <Formula> (1,127)
C6H6N2O

>  <MolWeight> (1,127)
122.12464

>  <Cat> (1,127)
S4710

>  <Name> (1,127)
Picolinamide

>  <Synonyms> (1,127)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (1,127)
PARP

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
1452-77-3

>  <URL> (1,127)
http://www.selleckchem.com/products/picolinamide.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    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
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   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
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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 18  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
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1718

>  <Formula> (1,128)
C21H26ClN3OS

>  <MolWeight> (1,128)
403.96864

>  <Cat> (1,128)
S4731

>  <Name> (1,128)
Perphenazine

>  <Synonyms> (1,128)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,128)
Dopamine Receptor

>  <Form> (1,128)
Free Base

>  <CAS> (1,128)
58-39-9

>  <URL> (1,128)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/04212015112D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
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 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
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 34 35  1  0  0  0  0
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 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1719

>  <Formula> (1,129)
C28H32ClN3O8S

>  <MolWeight> (1,129)
606.08698

>  <Cat> (1,129)
S4631

>  <Name> (1,129)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,129)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,129)
Dopamine Receptor

>  <Form> (1,129)
dimaleate

>  <CAS> (1,129)
30718

>  <URL> (1,129)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
MK4827.cdx
csChFnd80/04212015112D

 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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1695    1.4000    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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  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
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  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
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 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,130)
1721

>  <Formula> (1,130)
C19H20N4O

>  <MolWeight> (1,130)
320.3883

>  <Cat> (1,130)
S2741

>  <Name> (1,130)
MK-4827(Niraparib)

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
PARP

>  <Form> (1,130)
Free Base

>  <CAS> (1,130)
1038915-60-4

>  <URL> (1,130)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04212015112D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    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
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  3  7  1  0  0  0  0
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 20 26  2  0  0  0  0
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 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1722

>  <Formula> (1,131)
C36H30O16

>  <MolWeight> (1,131)
718.6138

>  <Cat> (1,131)
S4735

>  <Name> (1,131)
Salvianolic acid B

>  <Synonyms> (1,131)
Lithospermate B

>  <Target> (1,131)
Others

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
121521-90-2

>  <URL> (1,131)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/04212015112D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3170    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1723

>  <Formula> (1,132)
C16H20Cl2FN3O2

>  <MolWeight> (1,132)
376.2533032

>  <Cat> (1,132)
S4734

>  <Name> (1,132)
Retigabine 2HCl

>  <Synonyms> (1,132)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,132)
Potassium Channel

>  <Form> (1,132)
dihydrochloride

>  <CAS> (1,132)
150812-13-8

>  <URL> (1,132)
http://www.selleckchem.com/products/retigabine-2hcl.html

$$$$

csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2532    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,133)
1724

>  <Formula> (1,133)
C20H30N4O2

>  <MolWeight> (1,133)
358.4778

>  <Cat> (1,133)
S1024

>  <Name> (1,133)
LTI-291

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Others

>  <Form> (1,133)
Free Base

>  <CAS> (1,133)
1919820-28-2

>  <URL> (1,133)
http://www.selleck.cn/products/lti-291.html

$$$$
S4733 Retigabine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,134)
1725

>  <Formula> (1,134)
C16H18FN3O2

>  <MolWeight> (1,134)
303.3314232

>  <Cat> (1,134)
S4733

>  <Name> (1,134)
Retigabine

>  <Synonyms> (1,134)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (1,134)
Potassium Channel

>  <Form> (1,134)
Free Base

>  <CAS> (1,134)
150812-12-7

>  <URL> (1,134)
http://www.selleckchem.com/products/retigabine.html

$$$$
S4736 Trapidil.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,135)
1726

>  <Formula> (1,135)
C10H15N5

>  <MolWeight> (1,135)
205.2596

>  <Cat> (1,135)
S4736

>  <Name> (1,135)
Trapidil

>  <Synonyms> (1,135)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,135)
PDGFR

>  <Form> (1,135)
Free Base

>  <CAS> (1,135)
15421-84-8

>  <URL> (1,135)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,136)
1727

>  <Formula> (1,136)
C27H39NO3

>  <MolWeight> (1,136)
425.60346

>  <Cat> (1,136)
S4747

>  <Name> (1,136)
Jervine

>  <Synonyms> (1,136)
11-Ketocyclopamine

>  <Target> (1,136)
Hedgehog/Smoothened

>  <Form> (1,136)
Free Base

>  <CAS> (1,136)
469-59-0

>  <URL> (1,136)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,137)
1728

>  <Formula> (1,137)
C30H52O3

>  <MolWeight> (1,137)
460.73208

>  <Cat> (1,137)
S4746

>  <Name> (1,137)
(20S)-Protopanaxadiol

>  <Synonyms> (1,137)
20-Epiprotopanaxadiol

>  <Target> (1,137)
Others

>  <Form> (1,137)
Free Base

>  <CAS> (1,137)
30636-90-9

>  <URL> (1,137)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,138)
1729

>  <Formula> (1,138)
C14H12O4

>  <MolWeight> (1,138)
244.24268

>  <Cat> (1,138)
S4739

>  <Name> (1,138)
Oxyresveratrol

>  <Synonyms> (1,138)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (1,138)
Others

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
29700-22-9

>  <URL> (1,138)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,139)
1730

>  <Formula> (1,139)
C27H34O11

>  <MolWeight> (1,139)
534.55226

>  <Cat> (1,139)
S4738

>  <Name> (1,139)
Arctiin

>  <Synonyms> (1,139)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,139)
Others

>  <Form> (1,139)
Free Base

>  <CAS> (1,139)
20362-31-6

>  <URL> (1,139)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04212015112D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,140)
1731

>  <Formula> (1,140)
C11H6O3

>  <MolWeight> (1,140)
186.16354

>  <Cat> (1,140)
S4737

>  <Name> (1,140)
Psoralen

>  <Synonyms> (1,140)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,140)
DNA/RNA Synthesis

>  <Form> (1,140)
Free Base

>  <CAS> (1,140)
66-97-7

>  <URL> (1,140)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,141)
1734

>  <Formula> (1,141)
C16H12O5

>  <MolWeight> (1,141)
284.26348

>  <Cat> (1,141)
S4743

>  <Name> (1,141)
Wogonin

>  <Synonyms> (1,141)
Vogonin

>  <Target> (1,141)
CDK

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
632-85-9

>  <URL> (1,141)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,142)
1735

>  <Formula> (1,142)
C8H11N2NaO4S

>  <MolWeight> (1,142)
254.23871

>  <Cat> (1,142)
S4750

>  <Name> (1,142)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Autophagy

>  <Form> (1,142)
sodium salt hyd

>  <CAS> (1,142)
6209-17-2

>  <URL> (1,142)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/04212015112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  2  0  0  0  0
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 15 17  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1737

>  <Formula> (1,143)
C18H24ClN3O3

>  <MolWeight> (1,143)
365.85446

>  <Cat> (1,143)
S4748

>  <Name> (1,143)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
5-HT Receptor

>  <Form> (1,143)
hydrochloride

>  <CAS> (1,143)
103639-04-9

>  <URL> (1,143)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
S4751 Cisapride.cdx
csChFnd80/04212015112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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 10 14  1  0  0  0  0
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 15 17  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1739

>  <Formula> (1,144)
C23H31ClFN3O5

>  <MolWeight> (1,144)
483.9607432

>  <Cat> (1,144)
S4751

>  <Name> (1,144)
Cisapride hydrate

>  <Synonyms> (1,144)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,144)
5-HT Receptor

>  <Form> (1,144)
hydrate

>  <CAS> (1,144)
260779-88-2

>  <URL> (1,144)
http://www.selleckchem.com/products/cisapride.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/04212015112D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    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  0  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
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    8.3854    0.0000 O   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
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 21 25  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1740

>  <Formula> (1,145)
C20H28ClN3O6

>  <MolWeight> (1,145)
441.90582

>  <Cat> (1,145)
S2109

>  <Name> (1,145)
Imidapril HCl

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
RAAS

>  <Form> (1,145)
Hydrochloride

>  <CAS> (1,145)
89396-94-1

>  <URL> (1,145)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/04212015112D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1742

>  <Formula> (1,146)
C28H30N2O8

>  <MolWeight> (1,146)
522.5464

>  <Cat> (1,146)
S3186

>  <Name> (1,146)
Azatadine dimaleate

>  <Synonyms> (1,146)
SCH10649

>  <Target> (1,146)
Histamine Receptor

>  <Form> (1,146)
Dimaleate

>  <CAS> (1,146)
3978-86-7

>  <URL> (1,146)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
Stavudine.cdx
csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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1745

>  <Formula> (1,147)
C10H12N2O4

>  <MolWeight> (1,147)
224.21328

>  <Cat> (1,147)
S1398

>  <Name> (1,147)
Stavudine

>  <Synonyms> (1,147)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,147)
Reverse Transcriptase

>  <Form> (1,147)
free base

>  <CAS> (1,147)
3056-17-5

>  <URL> (1,147)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,148)
1746

>  <Formula> (1,148)
C30H31F3N8O

>  <MolWeight> (1,148)
576.6153496

>  <Cat> (1,148)
S1369

>  <Name> (1,148)
Bafetinib (INNO-406)

>  <Synonyms> (1,148)
NS-187

>  <Target> (1,148)
Abl,Lyn

>  <Form> (1,148)
Free Base

>  <CAS> (1,148)
859212-16-1

>  <URL> (1,148)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,149)
1747

>  <Formula> (1,149)
C29H36O6

>  <MolWeight> (1,149)
480.59254

>  <Cat> (1,149)
S3608

>  <Name> (1,149)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
UGT1A6,UGT2B7

>  <Form> (1,149)
free base

>  <CAS> (1,149)
107316-88-1

>  <URL> (1,149)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/04212015112D

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 29 33  1  0  0  0  0
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 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
1749

>  <Formula> (1,150)
C37H42Cl2N2O6

>  <MolWeight> (1,150)
681.64518

>  <Cat> (1,150)
S3609

>  <Name> (1,150)
Berbamine (dihydrochloride)

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
NF-¦ÊB,bcr/abl

>  <Form> (1,150)
dihydrochloride

>  <CAS> (1,150)
6078-17-7

>  <URL> (1,150)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    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
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
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 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,151)
1750

>  <Formula> (1,151)
C18H16O8

>  <MolWeight> (1,151)
360.31484

>  <Cat> (1,151)
S3612

>  <Name> (1,151)
Rosmarinic acid

>  <Synonyms> (1,151)
Rosemary acid

>  <Target> (1,151)
IKK ¦Â

>  <Form> (1,151)
free base

>  <CAS> (1,151)
20283-92-5

>  <URL> (1,151)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3605 Borneol.cdx
csChFnd80/04212015112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,152)
1752

>  <Formula> (1,152)
C10H18O

>  <MolWeight> (1,152)
154.24932

>  <Cat> (1,152)
S3605

>  <Name> (1,152)
Borneol

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
TRPM8

>  <Form> (1,152)
free base

>  <CAS> (1,152)
507-70-0

>  <URL> (1,152)
http://www.selleckchem.com/products/borneol.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/04212015112D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    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
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  2  5  1  0  0  0  0
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  3  7  1  1  0  0  0
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 23 28  1  0  0  0  0
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 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
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 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
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 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1753

>  <Formula> (1,153)
C37H40N2O6

>  <MolWeight> (1,153)
608.7233

>  <Cat> (1,153)
S3606

>  <Name> (1,153)
Fangchinoline

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
HIV-1

>  <Form> (1,153)
free base

>  <CAS> (1,153)
33889-68-8

>  <URL> (1,153)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    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
  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  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1755

>  <Formula> (1,154)
C6H7NO2

>  <MolWeight> (1,154)
125.12528

>  <Cat> (1,154)
S3692

>  <Name> (1,154)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
cysteine peptidases

>  <Form> (1,154)
free base

>  <CAS> (1,154)
128-53-0

>  <URL> (1,154)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    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
    7.2468    2.8061    0.0000 Br  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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1756

>  <Formula> (1,155)
C8H7BrO2

>  <MolWeight> (1,155)
215.04398

>  <Cat> (1,155)
S3696

>  <Name> (1,155)
PTP Inhibitor I

>  <Synonyms> (1,155)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (1,155)
protein tyrosine phosphatase

>  <Form> (1,155)
free base

>  <CAS> (1,155)
2491-38-5

>  <URL> (1,155)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    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
  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1757

>  <Formula> (1,156)
C7H11ClN2O2S

>  <MolWeight> (1,156)
222.69244

>  <Cat> (1,156)
S3697

>  <Name> (1,156)
Mafenide hydrochloride

>  <Synonyms> (1,156)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,156)
carbonic anhydrase

>  <Form> (1,156)
hydrochloride

>  <CAS> (1,156)
138-37-4

>  <URL> (1,156)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/04212015112D

 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
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    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  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
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  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
M  END
>  <Mol_ID> (1,157)
1758

>  <Formula> (1,157)
C19H22ClN

>  <MolWeight> (1,157)
299.83768

>  <Cat> (1,157)
S3698

>  <Name> (1,157)
Nortriptyline hydrochloride

>  <Synonyms> (1,157)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,157)
Kv channels

>  <Form> (1,157)
hydrochloride

>  <CAS> (1,157)
894-71-3

>  <URL> (1,157)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/04212015112D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9532    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3859    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5983    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    0.7746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6049    4.2005    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0308    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2432    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8805    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0929    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    2.3289    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   15.8561    2.5476    0.0000 Br  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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1759

>  <Formula> (1,158)
C24H38Br2N2

>  <MolWeight> (1,158)
514.37992

>  <Cat> (1,158)
S3700

>  <Name> (1,158)
DHBP dibromide

>  <Synonyms> (1,158)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (1,158)
Others

>  <Form> (1,158)
dibromide

>  <CAS> (1,158)
1555692

>  <URL> (1,158)
http://www.selleckchem.com/products/dhbp-dibromide.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/04212015112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    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
  4  5  1  0  0  0  0
  4  6  2  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  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 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  2  1  0  0  0  0
  3 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  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1760

>  <Formula> (1,159)
C20H26ClNO3

>  <MolWeight> (1,159)
363.87834

>  <Cat> (1,159)
S3701

>  <Name> (1,159)
Benactyzine hydrochloride

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
AChR

>  <Form> (1,159)
hydrochloride

>  <CAS> (1,159)
57-37-4

>  <URL> (1,159)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/04212015112D

  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
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,160)
1761

>  <Formula> (1,160)
CH4N2O

>  <MolWeight> (1,160)
60.05526

>  <Cat> (1,160)
S3687

>  <Name> (1,160)
Urea

>  <Synonyms> (1,160)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,160)
Others

>  <Form> (1,160)
free base

>  <CAS> (1,160)
57-13-6

>  <URL> (1,160)
http://www.selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/04212015112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    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
M  END
>  <Mol_ID> (1,161)
1762

>  <Formula> (1,161)
C4H7NO2

>  <MolWeight> (1,161)
101.10388

>  <Cat> (1,161)
S3699

>  <Name> (1,161)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,161)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,161)
skeletal muscle myosin-II

>  <Form> (1,161)
free base

>  <CAS> (1,161)
57-71-6

>  <URL> (1,161)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/04212015112D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4766    3.5779    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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 16  9  1  1  0  0  0
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 19 23  1  0  0  0  0
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 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
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 27 33  1  1  0  0  0
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 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
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 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
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 46 49  1  0  0  0  0
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 51 54  1  6  0  0  0
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M  END
>  <Mol_ID> (1,162)
1764

>  <Formula> (1,162)
C48H78O19

>  <MolWeight> (1,162)
959.12152

>  <Cat> (1,162)
S3616

>  <Name> (1,162)
Asiaticoside

>  <Synonyms> (1,162)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,162)
Others

>  <Form> (1,162)
free base

>  <CAS> (1,162)
16830-15-2

>  <URL> (1,162)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04212015112D

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    2.4248    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> (1,163)
1765

>  <Formula> (1,163)
C30H52O4

>  <MolWeight> (1,163)
476.73148

>  <Cat> (1,163)
S3617

>  <Name> (1,163)
(20S)-Protopanaxatriol

>  <Synonyms> (1,163)
g-PPT, 20(S)-APPT

>  <Target> (1,163)
GR,ER

>  <Form> (1,163)
free base

>  <CAS> (1,163)
34080-08-5

>  <URL> (1,163)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/04212015112D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1767

>  <Formula> (1,164)
C5H12N2S2

>  <MolWeight> (1,164)
164.29218

>  <Cat> (1,164)
S3633

>  <Name> (1,164)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,164)
APDC, PDTC

>  <Target> (1,164)
NF-¦ÊB

>  <Form> (1,164)
ammonium salt

>  <CAS> (1,164)
5108-96-3

>  <URL> (1,164)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/04212015112D

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   12.1434    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3576    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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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 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
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 36 15  2  0  0  0  0
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 23 19  1  0  0  0  0
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 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
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 23 30  1  0  0  0  0
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 39 24  1  0  0  0  0
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 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
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 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1768

>  <Formula> (1,165)
C42H68N2O16

>  <MolWeight> (1,165)
856.99312

>  <Cat> (1,165)
S3622

>  <Name> (1,165)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Others

>  <Form> (1,165)
ammonium salt 

>  <CAS> (1,165)
79165-06-3

>  <URL> (1,165)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/04212015112D

 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> (1,166)
1771

>  <Formula> (1,166)
C15H18O2

>  <MolWeight> (1,166)
230.30222

>  <Cat> (1,166)
S3615

>  <Name> (1,166)
Dehydrocostus Lactone

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
 IKK¦Â

>  <Form> (1,166)
free base

>  <CAS> (1,166)
477-43-0

>  <URL> (1,166)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/04212015112D

 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> (1,167)
1774

>  <Formula> (1,167)
C10H13N5O3

>  <MolWeight> (1,167)
251.24192

>  <Cat> (1,167)
S3610

>  <Name> (1,167)
Cordycepin

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Others

>  <Form> (1,167)
free base

>  <CAS> (1,167)
73-03-0

>  <URL> (1,167)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3626 Sesamol.cdx
csChFnd80/04212015112D

 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> (1,168)
1778

>  <Formula> (1,168)
C7H6O3

>  <MolWeight> (1,168)
138.12074

>  <Cat> (1,168)
S3626

>  <Name> (1,168)
Sesamol

>  <Synonyms> (1,168)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,168)
Others

>  <Form> (1,168)
free base

>  <CAS> (1,168)
533-31-3

>  <URL> (1,168)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/04212015112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    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  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
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
1779

>  <Formula> (1,169)
C10H12N2

>  <MolWeight> (1,169)
160.21568

>  <Cat> (1,169)
S3627

>  <Name> (1,169)
Tryptamine

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
5-HT receptor

>  <Form> (1,169)
free base

>  <CAS> (1,169)
61-54-1

>  <URL> (1,169)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3704 4-Methylbenzylidene camphor.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.6720    5.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3105    7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    5.9096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2747    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    5.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1782

>  <Formula> (1,170)
C18H22O

>  <MolWeight> (1,170)
254.36668

>  <Cat> (1,170)
S3704

>  <Name> (1,170)
4-Methylbenzylidene camphor

>  <Synonyms> (1,170)
Enzacamene, 4-MBC

>  <Target> (1,170)
Others

>  <Form> (1,170)
free base

>  <CAS> (1,170)
36861-47-9

>  <URL> (1,170)
http://www.selleckchem.com/products/4-methylbenzylidene-camphor.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
1783

>  <Formula> (1,171)
C7H10N3NaO6S

>  <MolWeight> (1,171)
287.22557

>  <Cat> (1,171)
S3732

>  <Name> (1,171)
Avibactam sodium

>  <Synonyms> (1,171)
AVE-1330A, NXL104

>  <Target> (1,171)
 ¦Â-lactamase

>  <Form> (1,171)
sodium salt

>  <CAS> (1,171)
1192491-61-4

>  <URL> (1,171)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/04212015112D

 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> (1,172)
1786

>  <Formula> (1,172)
C9H6O3

>  <MolWeight> (1,172)
162.14214

>  <Cat> (1,172)
S3675

>  <Name> (1,172)
Umbelliferone

>  <Synonyms> (1,172)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,172)
Others

>  <Form> (1,172)
free base

>  <CAS> (1,172)
93-35-6

>  <URL> (1,172)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/04212015112D

 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> (1,173)
1787

>  <Formula> (1,173)
C9H9N3O2

>  <MolWeight> (1,173)
191.18666

>  <Cat> (1,173)
S3676

>  <Name> (1,173)
Carbendazim

>  <Synonyms> (1,173)
Mercarzole, Carbendazole

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
10605-21-7

>  <URL> (1,173)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/04212015112D

 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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
1789

>  <Formula> (1,174)
C11H8O3

>  <MolWeight> (1,174)
188.17942

>  <Cat> (1,174)
S3661

>  <Name> (1,174)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
PKC

>  <Form> (1,174)
free base

>  <CAS> (1,174)
2348-82-5

>  <URL> (1,174)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/04212015112D

  8  7  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    1.4000    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
    4.8497    3.5000    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
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1790

>  <Formula> (1,175)
C3H5NO4

>  <MolWeight> (1,175)
119.0761

>  <Cat> (1,175)
S3652

>  <Name> (1,175)
3-Nitropropionic acid

>  <Synonyms> (1,175)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (1,175)
mitochondrial respiratory Complex II succin

>  <Form> (1,175)
free base

>  <CAS> (1,175)
504-88-1

>  <URL> (1,175)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/04212015112D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  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
    1.2124    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
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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
    7.2746    1.4000    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
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  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
   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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 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
 32 36  1  1  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 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,176)
1791

>  <Formula> (1,176)
C30H49N9O9

>  <MolWeight> (1,176)
679.76496

>  <Cat> (1,176)
S3668

>  <Name> (1,176)
Thymopentin

>  <Synonyms> (1,176)
TP5

>  <Target> (1,176)
Immunology & Inflammation related

>  <Form> (1,176)
free base

>  <CAS> (1,176)
69558-55-0

>  <URL> (1,176)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3670 Cefsulodin (sodium).cdx
csChFnd80/04212015112D

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.7949    2.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0166    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,177)
1792

>  <Formula> (1,177)
C22H19N4NaO8S2

>  <MolWeight> (1,177)
554.52803

>  <Cat> (1,177)
S3670

>  <Name> (1,177)
Cefsulodin sodium

>  <Synonyms> (1,177)
Sulcephalosporin

>  <Target> (1,177)
mPTPB

>  <Form> (1,177)
sodium salt

>  <CAS> (1,177)
52152-93-9

>  <URL> (1,177)
http://www.selleckchem.com/products/cefsulodin-sodium.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/04212015112D

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  5  1  2  0  0  0  0
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  2  3  1  0  0  0  0
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  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
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 16  5  1  0  0  0  0
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 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
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 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,178)
1794

>  <Formula> (1,178)
C20H25ClN2O5

>  <MolWeight> (1,178)
408.8759

>  <Cat> (1,178)
S3674

>  <Name> (1,178)
Levamlodipine

>  <Synonyms> (1,178)
S-amlodipine

>  <Target> (1,178)
calcium channel

>  <Form> (1,178)
free base

>  <CAS> (1,178)
103129-82-4

>  <URL> (1,178)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/04212015112D

 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
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,179)
1795

>  <Formula> (1,179)
C14H18O4

>  <MolWeight> (1,179)
250.29032

>  <Cat> (1,179)
S3665

>  <Name> (1,179)
Trolox

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Vitamin

>  <Form> (1,179)
free base

>  <CAS> (1,179)
53188-07-1

>  <URL> (1,179)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,180)
1796

>  <Formula> (1,180)
C19H22ClNO

>  <MolWeight> (1,180)
315.83708

>  <Cat> (1,180)
S3120

>  <Name> (1,180)
Doxepin hydrochloride

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
CYP2D6

>  <Form> (1,180)
hydrochloride

>  <CAS> (1,180)
1229-29-4

>  <URL> (1,180)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,181)
1797

>  <Formula> (1,181)
C15H18ClN3O

>  <MolWeight> (1,181)
291.77592

>  <Cat> (1,181)
S3660

>  <Name> (1,181)
Uniconazole

>  <Synonyms> (1,181)
S 3307D, XE 1019D

>  <Target> (1,181)
cytochrome P450 707As

>  <Form> (1,181)
free base

>  <CAS> (1,181)
83657-22-1

>  <URL> (1,181)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    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
  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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1798

>  <Formula> (1,182)
C11H14ClN

>  <MolWeight> (1,182)
195.68856

>  <Cat> (1,182)
S3690

>  <Name> (1,182)
Pargyline hydrochloride

>  <Synonyms> (1,182)
Pargylamine hydrochloride

>  <Target> (1,182)
monoamine oxidase (MAO)-B

>  <Form> (1,182)
hydrochloride 

>  <CAS> (1,182)
306-07-0

>  <URL> (1,182)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1800

>  <Formula> (1,183)
C4H6N4O

>  <MolWeight> (1,183)
126.11664

>  <Cat> (1,183)
S3688

>  <Name> (1,183)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (1,183)
DAHP

>  <Target> (1,183)
GTP cyclohydrolase I

>  <Form> (1,183)
free base

>  <CAS> (1,183)
20610

>  <URL> (1,183)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04212015112D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    5.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    5.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    7.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    3.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   13.0983    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  1  1  0  0  0  0
  2  7  2  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 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  6  0  0  0
  3 18  1  1  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 21 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 35  1  0  0  0  0
 36 11  1  6  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 44 17  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1805

>  <Formula> (1,184)
C38H50N6O9S

>  <MolWeight> (1,184)
766.9034

>  <Cat> (1,184)
S3728

>  <Name> (1,184)
Grazoprevir

>  <Synonyms> (1,184)
MK5172

>  <Target> (1,184)
Hepatitis C Virus NS3/4A Protease

>  <Form> (1,184)
free base

>  <CAS> (1,184)
1350514-68-9

>  <URL> (1,184)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/04212015112D

 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
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  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
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1807

>  <Formula> (1,185)
C9H12Cl2N4O2

>  <MolWeight> (1,185)
279.12318

>  <Cat> (1,185)
S3731

>  <Name> (1,185)
Tipiracil hydrochloride

>  <Synonyms> (1,185)
MA-1 hydrochloride

>  <Target> (1,185)
thymidine phosphorylase

>  <Form> (1,185)
hydrochloride

>  <CAS> (1,185)
183204-72-0

>  <URL> (1,185)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0716    3.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2802    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8549    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0716    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    5.5988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6143    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    3.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8549    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4227    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    6.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  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  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 11  1  0  0  0  0
  9 16  1  6  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  6  0  0  0
 10 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 23 24  2  0  0  0  0
  3 25  1  6  0  0  0
  1 26  1  1  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,186)
1808

>  <Formula> (1,186)
C22H32O3

>  <MolWeight> (1,186)
344.48768

>  <Cat> (1,186)
S3635

>  <Name> (1,186)
Medroxyprogesterone

>  <Synonyms> (1,186)
MP

>  <Target> (1,186)
progesterone receptor

>  <Form> (1,186)
free base

>  <CAS> (1,186)
520-85-4

>  <URL> (1,186)
http://www.selleckchem.com/products/medroxyprogesterone.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/04212015112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.1610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    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  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
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
1812

>  <Formula> (1,187)
C11H18ClNO

>  <MolWeight> (1,187)
215.71972

>  <Cat> (1,187)
S3640

>  <Name> (1,187)
Methoxyphenamine Hydrochloride

>  <Synonyms> (1,187)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (1,187)
 ¦Â-adrenergic receptor

>  <Form> (1,187)
hydrochloride

>  <CAS> (1,187)
1347292

>  <URL> (1,187)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1813

>  <Formula> (1,188)
C13H11NO3

>  <MolWeight> (1,188)
229.23134

>  <Cat> (1,188)
S3641

>  <Name> (1,188)
Osalmid

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
ribonucleotide reductase

>  <Form> (1,188)
free base

>  <CAS> (1,188)
526-18-1

>  <URL> (1,188)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    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
  2  7  2  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
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
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 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
1814

>  <Formula> (1,189)
C11H12N4O3S

>  <MolWeight> (1,189)
280.30298

>  <Cat> (1,189)
S3644

>  <Name> (1,189)
Sulfamonomethoxine

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
Antifection

>  <Form> (1,189)
free base

>  <CAS> (1,189)
1220-83-3

>  <URL> (1,189)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04212015112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1815

>  <Formula> (1,190)
C9H14N2O4S

>  <MolWeight> (1,190)
246.28346

>  <Cat> (1,190)
S3647

>  <Name> (1,190)
Mafenide Acetate

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
carbonic anhydrase

>  <Form> (1,190)
acetate

>  <CAS> (1,190)
13009-99-9

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

$$$$
S3648 Amlexanox.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  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
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1816

>  <Formula> (1,191)
C16H14N2O4

>  <MolWeight> (1,191)
298.29336

>  <Cat> (1,191)
S3648

>  <Name> (1,191)
Amlexanox

>  <Synonyms> (1,191)
AA-673, CHX-3673

>  <Target> (1,191)
TBK1,IKK-¦Å

>  <Form> (1,191)
free base

>  <CAS> (1,191)
68302-57-8

>  <URL> (1,191)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3656 Piribedil.cdx
csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  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
 17 19  2  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 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1820

>  <Formula> (1,192)
C16H18N4O2

>  <MolWeight> (1,192)
298.33972

>  <Cat> (1,192)
S3656

>  <Name> (1,192)
Piribedil

>  <Synonyms> (1,192)
Trivastal, Trivastan

>  <Target> (1,192)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,192)
free base

>  <CAS> (1,192)
622744

>  <URL> (1,192)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/04212015112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1822

>  <Formula> (1,193)
C12H11N5O

>  <MolWeight> (1,193)
241.24864

>  <Cat> (1,193)
S3658

>  <Name> (1,193)
O6-Benzylguanine

>  <Synonyms> (1,193)
O6-BG

>  <Target> (1,193)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,193)
free base

>  <CAS> (1,193)
19916-73-5

>  <URL> (1,193)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0865    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4408    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4408    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    4.1949    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  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1824

>  <Formula> (1,194)
C16H14FN3O

>  <MolWeight> (1,194)
283.3002632

>  <Cat> (1,194)
S3663

>  <Name> (1,194)
Afloqualone

>  <Synonyms> (1,194)
HQ-495

>  <Target> (1,194)
GABAA ¦Â receptor

>  <Form> (1,194)
free base

>  <CAS> (1,194)
56287-74-2

>  <URL> (1,194)
http://www.selleckchem.com/products/afloqualone.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    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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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  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
 11 16  1  0  0  0  0
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 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1825

>  <Formula> (1,195)
C15H14N4O2S

>  <MolWeight> (1,195)
314.36226

>  <Cat> (1,195)
S3673

>  <Name> (1,195)
Sulfaphenazole

>  <Synonyms> (1,195)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,195)
CYP2C9

>  <Form> (1,195)
free base

>  <CAS> (1,195)
526-08-9

>  <URL> (1,195)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/04212015112D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
M  END
>  <Mol_ID> (1,196)
1826

>  <Formula> (1,196)
C4H14Cl2N2S2

>  <MolWeight> (1,196)
225.20336

>  <Cat> (1,196)
S3695

>  <Name> (1,196)
Cystamine dihydrochloride

>  <Synonyms> (1,196)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (1,196)
Antifection

>  <Form> (1,196)
dihydrochloride

>  <CAS> (1,196)
56-17-7

>  <URL> (1,196)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    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    1.4000    0.0000 C   0  0  1  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
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  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
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    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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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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 15 14  1  1  0  0  0
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 17 18  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
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 11 26  1  0  0  0  0
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  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,197)
1827

>  <Formula> (1,197)
C24H40O5

>  <MolWeight> (1,197)
408.5714

>  <Cat> (1,197)
S3742

>  <Name> (1,197)
Cholic acid

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Others

>  <Form> (1,197)
free base

>  <CAS> (1,197)
81-25-4

>  <URL> (1,197)
http://www.selleckchem.com/products/cholic-acid.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/04212015112D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,198)
1829

>  <Formula> (1,198)
C19H18CaN2O9

>  <MolWeight> (1,198)
458.43222

>  <Cat> (1,198)
S3711

>  <Name> (1,198)
Carbasalate Calcium

>  <Synonyms> (1,198)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,198)
platelet aggregation

>  <Form> (1,198)
calcium salt

>  <CAS> (1,198)
5749-67-7

>  <URL> (1,198)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/04212015112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 25 20  1  0  0  0  0
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  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 29  1  0  0  0  0
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 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1834

>  <Formula> (1,199)
C29H24Cl2N2O7S

>  <MolWeight> (1,199)
615.48106

>  <Cat> (1,199)
S3714

>  <Name> (1,199)
Lifitegrast

>  <Synonyms> (1,199)
SAR1118

>  <Target> (1,199)
Integrin

>  <Form> (1,199)
free base

>  <CAS> (1,199)
1025967-78-5

>  <URL> (1,199)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/04212015112D

 27 28  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
    1.2124    1.4000    0.0000 S   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 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
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,200)
1837

>  <Formula> (1,200)
C22H24O4S

>  <MolWeight> (1,200)
384.48856

>  <Cat> (1,200)
S3720

>  <Name> (1,200)
Elafibranor

>  <Synonyms> (1,200)
GFT505

>  <Target> (1,200)
PPAR¦Á,PPAR¦Ä

>  <Form> (1,200)
free base

>  <CAS> (1,200)
923978-27-2

>  <URL> (1,200)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    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  2  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (1,201)
1839

>  <Formula> (1,201)
C17H18ClN3O

>  <MolWeight> (1,201)
315.79732

>  <Cat> (1,201)
S3723

>  <Name> (1,201)
Ramosetron Hydrochloride

>  <Synonyms> (1,201)
YM-060

>  <Target> (1,201)
5-HT3 receptor

>  <Form> (1,201)
hydrochloride

>  <CAS> (1,201)
132907-72-3

>  <URL> (1,201)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04212015112D

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,202)
1840

>  <Formula> (1,202)
C49H54N8O8

>  <MolWeight> (1,202)
883.00186

>  <Cat> (1,202)
S3724

>  <Name> (1,202)
Velpatasvir

>  <Synonyms> (1,202)
GS-5816

>  <Target> (1,202)
NS5A

>  <Form> (1,202)
free base

>  <CAS> (1,202)
1377049-84-7

>  <URL> (1,202)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,203)
1841

>  <Formula> (1,203)
C29H34BrNO2

>  <MolWeight> (1,203)
508.48976

>  <Cat> (1,203)
S3735

>  <Name> (1,203)
Umeclidinium bromide

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
mAChR

>  <Form> (1,203)
bromide

>  <CAS> (1,203)
869113-09-7

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

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/04212015112D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,204)
1846

>  <Formula> (1,204)
C24H32ClNO6

>  <MolWeight> (1,204)
465.96698

>  <Cat> (1,204)
S3706

>  <Name> (1,204)
Sarpogrelate hydrochloride

>  <Synonyms> (1,204)
MCI-9042

>  <Target> (1,204)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (1,204)
hydrochloride

>  <CAS> (1,204)
135159-51-2

>  <URL> (1,204)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,205)
1848

>  <Formula> (1,205)
C10H9ClN4O2S

>  <MolWeight> (1,205)
284.72206

>  <Cat> (1,205)
S3708

>  <Name> (1,205)
Sulfachloropyridazine

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Antifection

>  <Form> (1,205)
free base

>  <CAS> (1,205)
80-32-0

>  <URL> (1,205)
http://www.selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847    2.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600    3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3731    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7189    5.7762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7589    7.5078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    6.5479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1850

>  <Formula> (1,206)
C20H21F3N4O

>  <MolWeight> (1,206)
390.4021496

>  <Cat> (1,206)
S3716

>  <Name> (1,206)
Flibanserin

>  <Synonyms> (1,206)
BIMT-17, BIMT-17-BS

>  <Target> (1,206)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (1,206)
free base

>  <CAS> (1,206)
167933-07-5

>  <URL> (1,206)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/04212015112D

 58 60  0  0  0  0  0  0  0  0999 V2000
   11.7666    2.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1667    4.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7332    8.4499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7332    4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    4.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9666    4.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9665    1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3500    2.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7332    7.0499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.1500    2.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1999    1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4166    3.2667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9665    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0667    8.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1833    8.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7333    4.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833   10.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5833    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665    5.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5500    8.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9167    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6999    7.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    9.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    5.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9835    8.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    5.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 12  1  1  0  0  0  0
 19  1  1  0  0  0  0
  1 54  1  1  0  0  0
  2  9  1  0  0  0  0
  6  2  1  0  0  0  0
  2 23  1  1  0  0  0
  3 21  1  0  0  0  0
 34  3  1  0  0  0  0
 10  3  1  0  0  0  0
  4  6  1  0  0  0  0
 11  4  1  0  0  0  0
 27  4  2  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  6  0  0  0
 37  5  1  0  0  0  0
 15  5  1  0  0  0  0
  6 38  1  1  0  0  0
 13  7  1  0  0  0  0
  7 31  1  1  0  0  0
  8 12  1  1  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 41  1  6  0  0  0
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 13 24  1  0  0  0  0
 29 14  1  0  0  0  0
 14 32  1  6  0  0  0
 14 42  1  1  0  0  0
 15 25  1  0  0  0  0
 15 36  1  1  0  0  0
 16 23  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 21 18  1  0  0  0  0
 28 19  1  0  0  0  0
 20 43  1  1  0  0  0
 21 44  1  1  0  0  0
 22 33  1  0  0  0  0
 25 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 47  1  6  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 40 29  1  0  0  0  0
 33 40  1  0  0  0  0
 39 34  1  0  0  0  0
 50 35  1  0  0  0  0
 49 39  1  0  0  0  0
 40 51  1  1  0  0  0
 53 43  1  0  0  0  0
 52 49  1  0  0  0  0
  3 55  1  6  0  0  0
 10 56  1  0  0  0  0
 52 57  1  0  0  0  0
 16 58  1  1  0  0  0
M  END
>  <Mol_ID> (1,207)
1852

>  <Formula> (1,207)
C41H79N3O12

>  <MolWeight> (1,207)
806.07886

>  <Cat> (1,207)
S3712

>  <Name> (1,207)
Tulathromycin A

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Antifection

>  <Form> (1,207)
free base

>  <CAS> (1,207)
217500-96-4

>  <URL> (1,207)
http://www.selleckchem.com/products/tulathromycin-a.html

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    2.4248    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1853

>  <Formula> (1,208)
C14H12O2

>  <MolWeight> (1,208)
212.24388

>  <Cat> (1,208)
S3685

>  <Name> (1,208)
4-Biphenylacetic acid

>  <Synonyms> (1,208)
BPA

>  <Target> (1,208)
Immunology & Inflammation related

>  <Form> (1,208)
free base

>  <CAS> (1,208)
5728-52-9

>  <URL> (1,208)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/04212015112D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  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
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M  END
>  <Mol_ID> (1,209)
1854

>  <Formula> (1,209)
C6H14ClNO5

>  <MolWeight> (1,209)
215.63206

>  <Cat> (1,209)
S3694

>  <Name> (1,209)
Glucosamine hydrochloride

>  <Synonyms> (1,209)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,209)
Others

>  <Form> (1,209)
hydrochloride

>  <CAS> (1,209)
66-84-2

>  <URL> (1,209)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04212015112D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,210)
1855

>  <Formula> (1,210)
C27H45N5O5

>  <MolWeight> (1,210)
519.6767

>  <Cat> (1,210)
S3733

>  <Name> (1,210)
Boceprevir

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
hepatitis C virus (HCV) protease

>  <Form> (1,210)
free base

>  <CAS> (1,210)
394730-60-0

>  <URL> (1,210)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/04212015112D

 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> (1,211)
1856

>  <Formula> (1,211)
C15H12O2

>  <MolWeight> (1,211)
224.25458

>  <Cat> (1,211)
S3679

>  <Name> (1,211)
Flavanone

>  <Synonyms> (1,211)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,211)
Others

>  <Form> (1,211)
free base

>  <CAS> (1,211)
487-26-3

>  <URL> (1,211)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    7.5076    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
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1857

>  <Formula> (1,212)
C16H17ClN2O4S

>  <MolWeight> (1,212)
368.83518

>  <Cat> (1,212)
S3680

>  <Name> (1,212)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
NLRP3 inflammasome

>  <Form> (1,212)
free base

>  <CAS> (1,212)
16673-34-0

>  <URL> (1,212)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
1859

>  <Formula> (1,213)
C14H22O2

>  <MolWeight> (1,213)
222.32328

>  <Cat> (1,213)
S3628

>  <Name> (1,213)
BHQ

>  <Synonyms> (1,213)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (1,213)
SERCA

>  <Form> (1,213)
free base

>  <CAS> (1,213)
88-58-4

>  <URL> (1,213)
http://www.selleckchem.com/products/bhq.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/04212015112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,214)
1864

>  <Formula> (1,214)
C13H14N2R2

>  <MolWeight> (1,214)
198.26366

>  <Cat> (1,214)
S3639

>  <Name> (1,214)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,214)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,214)
cholinesterase

>  <Form> (1,214)
hydrochloride hydrate

>  <CAS> (1,214)
206658-92-6

>  <URL> (1,214)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/04212015112D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
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 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,215)
1865

>  <Formula> (1,215)
C40H54N4O10S

>  <MolWeight> (1,215)
782.94256

>  <Cat> (1,215)
S3751

>  <Name> (1,215)
Quinidine sulfate

>  <Synonyms> (1,215)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,215)
sodium channels

>  <Form> (1,215)
sulfate dihydrate

>  <CAS> (1,215)
6591-63-5

>  <URL> (1,215)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5031    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  2  0  0  0  0
  4 10  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1866

>  <Formula> (1,216)
C23H27Cl2F3N2OS

>  <MolWeight> (1,216)
507.4394896

>  <Cat> (1,216)
S3664

>  <Name> (1,216)
Flupenthixol dihydrochloride

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
dopamine receptors

>  <Form> (1,216)
dihydrochloride

>  <CAS> (1,216)
51529-01-2

>  <URL> (1,216)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    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  2  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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1867

>  <Formula> (1,217)
C12H12N4O3

>  <MolWeight> (1,217)
260.24868

>  <Cat> (1,217)
S3741

>  <Name> (1,217)
Benznidazole

>  <Synonyms> (1,217)
Radanil

>  <Target> (1,217)
Antifection

>  <Form> (1,217)
free base

>  <CAS> (1,217)
22994-85-0

>  <URL> (1,217)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/04212015112D

 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
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    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
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   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
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   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> (1,218)
1868

>  <Formula> (1,218)
C22H25NO6

>  <MolWeight> (1,218)
399.437

>  <Cat> (1,218)
S2284

>  <Name> (1,218)
Colchicine

>  <Synonyms> (1,218)
Colchineos, Colchisol, Colcin

>  <Target> (1,218)
Microtubule Associated inhibitor 

>  <Form> (1,218)
free base

>  <CAS> (1,218)
64-86-8

>  <URL> (1,218)
http://www.selleckchem.com/products/colchicine.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/04212015112D

105112  0  0  0  0  0  0  0  0999 V2000
   11.8637    7.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8637    8.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.1731    8.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4482    6.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1552    6.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8795    4.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3266    2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3064    6.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8031   10.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8550    1.6030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.8811    5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1285    9.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4466   14.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2462    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0931    9.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8278   14.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6002   17.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6883   16.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2566   17.7557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4896   15.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   19.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7601   18.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9844   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0670   16.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2549   23.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,219)
1870

>  <Formula> (1,219)
C63H112O42

>  <MolWeight> (1,219)
1541.53818

>  <Cat> (1,219)
S4760

>  <Name> (1,219)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (1,219)
HP-¦Â-cyclodextrin

>  <Target> (1,219)
amyloid-¦Â aggregation

>  <Form> (1,219)
free base

>  <CAS> (1,219)
128446-35-5

>  <URL> (1,219)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/04212015112D

 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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M  END
>  <Mol_ID> (1,220)
1871

>  <Formula> (1,220)
C19H18N4O2S

>  <MolWeight> (1,220)
366.43682

>  <Cat> (1,220)
S3666

>  <Name> (1,220)
Ilaprazole

>  <Synonyms> (1,220)
IY-81149

>  <Target> (1,220)
Proton pump,TOPK 

>  <Form> (1,220)
free base

>  <CAS> (1,220)
172152-36-2

>  <URL> (1,220)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,221)
1872

>  <Formula> (1,221)
C9H9BrO2

>  <MolWeight> (1,221)
229.07056

>  <Cat> (1,221)
S3678

>  <Name> (1,221)
PTP Inhibitor II

>  <Synonyms> (1,221)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (1,221)
PTP

>  <Form> (1,221)
free base

>  <CAS> (1,221)
2632-13-5

>  <URL> (1,221)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3643 Amitraz.cdx
csChFnd80/04212015112D

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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (1,222)
1873

>  <Formula> (1,222)
C19H23N3

>  <MolWeight> (1,222)
293.40602

>  <Cat> (1,222)
S3643

>  <Name> (1,222)
Amitraz

>  <Synonyms> (1,222)
NSC 324552

>  <Target> (1,222)
¦Á2 adrenergic receptor

>  <Form> (1,222)
free base

>  <CAS> (1,222)
33089-61-1

>  <URL> (1,222)
http://www.selleckchem.com/products/amitraz.html

$$$$
S4758 Crocin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,223)
1876

>  <Formula> (1,223)
C44H64O24

>  <MolWeight> (1,223)
976.96456

>  <Cat> (1,223)
S4758

>  <Name> (1,223)
Crocin

>  <Synonyms> (1,223)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,223)
Others

>  <Form> (1,223)
free base

>  <CAS> (1,223)
42553-65-1

>  <URL> (1,223)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,224)
1877

>  <Formula> (1,224)
C26H45NO6S

>  <MolWeight> (1,224)
499.7036

>  <Cat> (1,224)
S3654

>  <Name> (1,224)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Others

>  <Form> (1,224)
free base

>  <CAS> (1,224)
14605-22-2

>  <URL> (1,224)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,225)
1878

>  <Formula> (1,225)
C19H16O4

>  <MolWeight> (1,225)
308.32794

>  <Cat> (1,225)
S3938

>  <Name> (1,225)
Bisdemethoxycurcumin

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Others

>  <Form> (1,225)
free base

>  <CAS> (1,225)
33171-05-0

>  <URL> (1,225)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,226)
1879

>  <Formula> (1,226)
C15H14O3

>  <MolWeight> (1,226)
242.26986

>  <Cat> (1,226)
S3939

>  <Name> (1,226)
4'-Methoxyresveratrol

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Others

>  <Form> (1,226)
free base

>  <CAS> (1,226)
33626-08-3

>  <URL> (1,226)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,227)
1880

>  <Formula> (1,227)
C16H16O4

>  <MolWeight> (1,227)
272.29584

>  <Cat> (1,227)
S3940

>  <Name> (1,227)
3'-Hydroxypterostilbene

>  <Synonyms> (1,227)
3'-HPT

>  <Target> (1,227)
Others

>  <Form> (1,227)
free base

>  <CAS> (1,227)
475231-21-1

>  <URL> (1,227)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,228)
1881

>  <Formula> (1,228)
C15H12O4

>  <MolWeight> (1,228)
256.25338

>  <Cat> (1,228)
S3941

>  <Name> (1,228)
Pinocembrin

>  <Synonyms> (1,228)
Pinocembrin

>  <Target> (1,228)
Antifection

>  <Form> (1,228)
free base

>  <CAS> (1,228)
480-39-7

>  <URL> (1,228)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,229)
1882

>  <Formula> (1,229)
C16H14O4

>  <MolWeight> (1,229)
270.27996

>  <Cat> (1,229)
S3867

>  <Name> (1,229)
Cardamoni

>  <Synonyms> (1,229)
Alpinetin chalcone, cardamomin

>  <Target> (1,229)
NF-¦ÊB,Calcium Channel

>  <Form> (1,229)
free base

>  <CAS> (1,229)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1883

>  <Formula> (1,230)
C11H12O5

>  <MolWeight> (1,230)
224.20998

>  <Cat> (1,230)
S3981

>  <Name> (1,230)
Sinapinic Acid

>  <Synonyms> (1,230)
Sinapic acid

>  <Target> (1,230)
Others

>  <Form> (1,230)
free base

>  <CAS> (1,230)
530-59-6

>  <URL> (1,230)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04212015112D

 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> (1,231)
1885

>  <Formula> (1,231)
C18H22O4

>  <MolWeight> (1,231)
302.36488

>  <Cat> (1,231)
S3984

>  <Name> (1,231)
Nordihydroguaiaretic acid

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
lipoxygenase

>  <Form> (1,231)
free base

>  <CAS> (1,231)
500-38-9

>  <URL> (1,231)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/04212015112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1886

>  <Formula> (1,232)
C10H18O

>  <MolWeight> (1,232)
154.24932

>  <Cat> (1,232)
S3959

>  <Name> (1,232)
(+)-Borneol

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Others

>  <Form> (1,232)
free base

>  <CAS> (1,232)
464-43-7

>  <URL> (1,232)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
Solanesol.cdx
csChFnd80/04212015112D

 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
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 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
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 25 26  2  0  0  0  0
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 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
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 38 40  1  0  0  0  0
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 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> (1,233)
1887

>  <Formula> (1,233)
C45H74O

>  <MolWeight> (1,233)
631.06846

>  <Cat> (1,233)
S2360

>  <Name> (1,233)
Solanesol (Nonaisoprenol)

>  <Synonyms> (1,233)
Nonaisoprenol, Betulanonaprenol

>  <Target> (1,233)
FAK

>  <Form> (1,233)
free base

>  <CAS> (1,233)
13190-97-1

>  <URL> (1,233)
http://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   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
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    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  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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1888

>  <Formula> (1,234)
C8H12N2

>  <MolWeight> (1,234)
136.19428

>  <Cat> (1,234)
S3956

>  <Name> (1,234)
Tetramethylpyrazine

>  <Synonyms> (1,234)
ligustrazine

>  <Target> (1,234)
PDE

>  <Form> (1,234)
free base

>  <CAS> (1,234)
1124-11-4

>  <URL> (1,234)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/04212015112D

 21 22  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.0000    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
1889

>  <Formula> (1,235)
C16H18ClNO3

>  <MolWeight> (1,235)
307.77202

>  <Cat> (1,235)
S3960

>  <Name> (1,235)
Higenamine hydrochloride

>  <Synonyms> (1,235)
Higenamine hydrochloride

>  <Target> (1,235)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (1,235)
hydrochloride

>  <CAS> (1,235)
11041-94-4

>  <URL> (1,235)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   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  1  0  0  0
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  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,236)
1891

>  <Formula> (1,236)
C6H13NO4

>  <MolWeight> (1,236)
163.17172

>  <Cat> (1,236)
S3839

>  <Name> (1,236)
1-Deoxynojirimycin

>  <Synonyms> (1,236)
duvoglustat, moranolin

>  <Target> (1,236)
¦Á-glucosidase

>  <Form> (1,236)
free base

>  <CAS> (1,236)
19130-96-2

>  <URL> (1,236)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/04212015112D

 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
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   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
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   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
   10.8676    7.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6451    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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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    8.4227    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
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   10.4119    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    9.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9682   14.8785    0.0000 O   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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    0.0000    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   10.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1230    8.4005    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
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M  END
>  <Mol_ID> (1,237)
1892

>  <Formula> (1,237)
C63H98O29

>  <MolWeight> (1,237)
1319.43482

>  <Cat> (1,237)
S3814

>  <Name> (1,237)
Tubeimoside I

>  <Synonyms> (1,237)
Lobatoside H

>  <Target> (1,237)
Others

>  <Form> (1,237)
free base

>  <CAS> (1,237)
102040-03-9

>  <URL> (1,237)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,238)
1893

>  <Formula> (1,238)
C60H102O29

>  <MolWeight> (1,238)
1287.43448

>  <Cat> (1,238)
S3815

>  <Name> (1,238)
Mogroside V

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
88901-36-4

>  <URL> (1,238)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,239)
1894

>  <Formula> (1,239)
C13H13ClN2O

>  <MolWeight> (1,239)
248.70812

>  <Cat> (1,239)
S3817

>  <Name> (1,239)
Harmine hydrochloride

>  <Synonyms> (1,239)
telepathine hydrochloride

>  <Target> (1,239)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (1,239)
hydrochloride

>  <CAS> (1,239)
343-27-1

>  <URL> (1,239)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,240)
1895

>  <Formula> (1,240)
C19H20O5

>  <MolWeight> (1,240)
328.3591

>  <Cat> (1,240)
S3819

>  <Name> (1,240)
Decursinol angelate

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
PKC

>  <Form> (1,240)
free base

>  <CAS> (1,240)
130848-06-5

>  <URL> (1,240)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/04212015112D

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 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1896

>  <Formula> (1,241)
C19H16ClN3O

>  <MolWeight> (1,241)
337.80284

>  <Cat> (1,241)
S3820

>  <Name> (1,241)
Dehydroevodiamine hydrochloride

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
AChE

>  <Form> (1,241)
hydrochloride

>  <CAS> (1,241)
111664-82-5

>  <URL> (1,241)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  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  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,242)
1897

>  <Formula> (1,242)
C24H32O6

>  <MolWeight> (1,242)
416.50728

>  <Cat> (1,242)
S3822

>  <Name> (1,242)
Schisandrin A

>  <Synonyms> (1,242)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,242)
AdipoR2

>  <Form> (1,242)
free base

>  <CAS> (1,242)
61281-38-7

>  <URL> (1,242)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  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  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  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  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1898

>  <Formula> (1,243)
C24H32O7

>  <MolWeight> (1,243)
432.50668

>  <Cat> (1,243)
S3823

>  <Name> (1,243)
Schizandrol A

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Others

>  <Form> (1,243)
free base

>  <CAS> (1,243)
7432-28-2

>  <URL> (1,243)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,244)
1899

>  <Formula> (1,244)
C21H20O11

>  <MolWeight> (1,244)
448.3769

>  <Cat> (1,244)
S3824

>  <Name> (1,244)
Quercitrin

>  <Synonyms> (1,244)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (1,244)
Others

>  <Form> (1,244)
free base

>  <CAS> (1,244)
522-12-3

>  <URL> (1,244)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1901

>  <Formula> (1,245)
C8H10O3

>  <MolWeight> (1,245)
154.1632

>  <Cat> (1,245)
S3826

>  <Name> (1,245)
Hydroxytyrosol

>  <Synonyms> (1,245)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (1,245)
Others

>  <Form> (1,245)
free base

>  <CAS> (1,245)
10597-60-1

>  <URL> (1,245)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    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
    3.6373    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
1902

>  <Formula> (1,246)
C10H18O3

>  <MolWeight> (1,246)
186.24812

>  <Cat> (1,246)
S3827

>  <Name> (1,246)
Royal jelly acid

>  <Synonyms> (1,246)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (1,246)
Others

>  <Form> (1,246)
free base

>  <CAS> (1,246)
14113-05-4

>  <URL> (1,246)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/04212015112D

 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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M  END
>  <Mol_ID> (1,247)
1904

>  <Formula> (1,247)
C15H20O2

>  <MolWeight> (1,247)
232.3181

>  <Cat> (1,247)
S3829

>  <Name> (1,247)
Isoalantolactone

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Others

>  <CAS> (1,247)
470-17-7

>  <URL> (1,247)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,248)
1905

>  <Formula> (1,248)
C30H18O10

>  <MolWeight> (1,248)
538.45792

>  <Cat> (1,248)
S3833

>  <Name> (1,248)
Amentoflavone

>  <Synonyms> (1,248)
Didemethyl Ginkgetin

>  <Target> (1,248)
Others

>  <Form> (1,248)
free base

>  <CAS> (1,248)
1617-53-4

>  <URL> (1,248)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  7  1  1  0  0  0
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 12  7  1  1  0  0  0
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M  END
>  <Mol_ID> (1,249)
1907

>  <Formula> (1,249)
C17H26O10

>  <MolWeight> (1,249)
390.38234

>  <Cat> (1,249)
S3835

>  <Name> (1,249)
Loganin

>  <Synonyms> (1,249)
Loganoside

>  <Target> (1,249)
AChE,BACE1,BChE

>  <Form> (1,249)
free base

>  <CAS> (1,249)
18524-94-2

>  <URL> (1,249)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,250)
1908

>  <Formula> (1,250)
C17H26O4

>  <MolWeight> (1,250)
294.38594

>  <Cat> (1,250)
S3836

>  <Name> (1,250)
6-Gingerol

>  <Synonyms> (1,250)
CI-1011

>  <Target> (1,250)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (1,250)
free base

>  <CAS> (1,250)
23513-14-6

>  <URL> (1,250)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/04212015112D

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    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  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
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1909

>  <Formula> (1,251)
C20H28O4

>  <MolWeight> (1,251)
332.43392

>  <Cat> (1,251)
S3838

>  <Name> (1,251)
Carnosic acid

>  <Synonyms> (1,251)
salvin

>  <Target> (1,251)
Others

>  <Form> (1,251)
free base

>  <CAS> (1,251)
639426

>  <URL> (1,251)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/04212015112D

 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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,252)
1910

>  <Formula> (1,252)
C27H30O10

>  <MolWeight> (1,252)
514.5211

>  <Cat> (1,252)
S3840

>  <Name> (1,252)
Baohuoside I

>  <Synonyms> (1,252)
Icariside II

>  <Target> (1,252)
ROS

>  <CAS> (1,252)
113558-15-9

>  <URL> (1,252)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1911

>  <Formula> (1,253)
C17H24O9

>  <MolWeight> (1,253)
372.36706

>  <Cat> (1,253)
S3841

>  <Name> (1,253)
Eleutheroside B

>  <Synonyms> (1,253)
syringin, Syringoside, Lilacin

>  <Target> (1,253)
Others

>  <Form> (1,253)
free base

>  <CAS> (1,253)
118-34-3

>  <URL> (1,253)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  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> (1,254)
1912

>  <Formula> (1,254)
C21H20O12

>  <MolWeight> (1,254)
464.3763

>  <Cat> (1,254)
S3842

>  <Name> (1,254)
Isoquercitrin

>  <Synonyms> (1,254)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,254)
Wnt/¦Â-catenin

>  <Form> (1,254)
free base

>  <CAS> (1,254)
482-35-9

>  <URL> (1,254)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/04212015112D

 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> (1,255)
1916

>  <Formula> (1,255)
C19H17NaO6S

>  <MolWeight> (1,255)
396.38945

>  <Cat> (1,255)
S3766

>  <Name> (1,255)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
CYP3A4

>  <Form> (1,255)
sodium salt

>  <CAS> (1,255)
69659-80-9

>  <URL> (1,255)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/04212015112D

 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
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   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
1917

>  <Formula> (1,256)
C21H22NO4+

>  <MolWeight> (1,256)
352.40368

>  <Cat> (1,256)
S3769

>  <Name> (1,256)
Palmatine

>  <Synonyms> (1,256)
Berbericinine, Burasaine

>  <Target> (1,256)
AChE,BChE 

>  <Form> (1,256)
free base

>  <CAS> (1,256)
3486-67-7

>  <URL> (1,256)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1918

>  <Formula> (1,257)
C7H13NO2

>  <MolWeight> (1,257)
143.18362

>  <Cat> (1,257)
S3771

>  <Name> (1,257)
Stachydrine

>  <Synonyms> (1,257)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,257)
Others

>  <Form> (1,257)
inner salt

>  <CAS> (1,257)
471-87-4

>  <URL> (1,257)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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
  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
M  END
>  <Mol_ID> (1,258)
1919

>  <Formula> (1,258)
C8H10O2

>  <MolWeight> (1,258)
138.1638

>  <Cat> (1,258)
S3773

>  <Name> (1,258)
Tyrosol

>  <Synonyms> (1,258)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,258)
Others

>  <Form> (1,258)
free base

>  <CAS> (1,258)
501-94-0

>  <URL> (1,258)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/04212015112D

 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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1920

>  <Formula> (1,259)
C28H35KO10

>  <MolWeight> (1,259)
570.6698

>  <Cat> (1,259)
S3774

>  <Name> (1,259)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
Immunology & Inflammation

>  <Form> (1,259)
potassium salt

>  <CAS> (1,259)
76958-99-1

>  <URL> (1,259)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    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
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
1921

>  <Formula> (1,260)
C8H13ClN2

>  <MolWeight> (1,260)
172.65522

>  <Cat> (1,260)
S3775

>  <Name> (1,260)
Ligustrazine hydrochloride

>  <Synonyms> (1,260)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,260)
Immunology & Inflammation

>  <Form> (1,260)
hydrochloride

>  <CAS> (1,260)
76494-51-4

>  <URL> (1,260)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/04212015112D

 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
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,261)
1922

>  <Formula> (1,261)
C32H44N2O8

>  <MolWeight> (1,261)
584.70036

>  <Cat> (1,261)
S2318

>  <Name> (1,261)
Lappaconitine

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Sodium channel 

>  <Form> (1,261)
free base

>  <CAS> (1,261)
32854-75-4

>  <URL> (1,261)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/04212015112D

 12 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,262)
1923

>  <Formula> (1,262)
C8H8O4

>  <MolWeight> (1,262)
168.14672

>  <Cat> (1,262)
S3759

>  <Name> (1,262)
Norcantharidin

>  <Synonyms> (1,262)
Endothall anhydride

>  <Target> (1,262)
c-Met,EGFR

>  <Form> (1,262)
free base

>  <CAS> (1,262)
29745-04-8

>  <URL> (1,262)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,263)
1924

>  <Formula> (1,263)
C41H66O12

>  <MolWeight> (1,263)
750.95554

>  <Cat> (1,263)
S3914

>  <Name> (1,263)
¦Á-Hederin

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Others

>  <Form> (1,263)
free base

>  <CAS> (1,263)
27013-91-8

>  <URL> (1,263)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04212015112D

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 10  4  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  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,264)
1925

>  <Formula> (1,264)
C19H24ClNO4

>  <MolWeight> (1,264)
365.85116

>  <Cat> (1,264)
S3758

>  <Name> (1,264)
Sinomenine hydrochloride

>  <Synonyms> (1,264)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,264)
Immunology & Inflammation

>  <Form> (1,264)
hydrochloride

>  <CAS> (1,264)
6080-33-7

>  <URL> (1,264)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  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  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1926

>  <Formula> (1,265)
C7H14ClNO2

>  <MolWeight> (1,265)
179.64456

>  <Cat> (1,265)
S3760

>  <Name> (1,265)
Stachydrine hydrochloride

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Others

>  <Form> (1,265)
chloride

>  <CAS> (1,265)
4136-37-2

>  <URL> (1,265)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1927

>  <Formula> (1,266)
C10H10O4

>  <MolWeight> (1,266)
194.184

>  <Cat> (1,266)
S3764

>  <Name> (1,266)
Isoferulic Acid

>  <Synonyms> (1,266)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (1,266)
Others

>  <Form> (1,266)
free base

>  <CAS> (1,266)
537-73-5

>  <URL> (1,266)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,267)
1928

>  <Formula> (1,267)
C16H20O9

>  <MolWeight> (1,267)
356.3246

>  <Cat> (1,267)
S3777

>  <Name> (1,267)
Gentiopicroside

>  <Synonyms> (1,267)
Gentiopicrin

>  <Target> (1,267)
CYP2A6,CYP2E1

>  <Form> (1,267)
free base

>  <CAS> (1,267)
20831-76-9

>  <URL> (1,267)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3782 Neomangiferin.cdx
csChFnd80/04212015112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    2.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8297    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    4.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6223    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    2.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3233    4.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8532    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    4.2295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8279    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    6.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8141    4.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1042    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739    6.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    6.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0414    4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    6.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    6.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    8.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    8.2451    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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 15  9  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  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
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 29 25  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 35 39  1  1  0  0  0
 35 37  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1929

>  <Formula> (1,268)
C25H28O16

>  <MolWeight> (1,268)
584.48022

>  <Cat> (1,268)
S3782

>  <Name> (1,268)
Neomangiferin

>  <Synonyms> (1,268)
Mangiferin 7-glucoside

>  <Target> (1,268)
Others

>  <Form> (1,268)
free base

>  <CAS> (1,268)
64809-67-2

>  <URL> (1,268)
http://www.selleckchem.com/products/neomangiferin.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/04212015112D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,269)
1930

>  <Formula> (1,269)
C35H46O20

>  <MolWeight> (1,269)
786.72774

>  <Cat> (1,269)
S3783

>  <Name> (1,269)
Echinacoside

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Others

>  <Form> (1,269)
free base

>  <CAS> (1,269)
82854-37-3

>  <URL> (1,269)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,270)
1931

>  <Formula> (1,270)
C26H30O7

>  <MolWeight> (1,270)
454.5122

>  <Cat> (1,270)
S3784

>  <Name> (1,270)
Obacunone

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Nrf2,Aromatase

>  <Form> (1,270)
free base

>  <CAS> (1,270)
751-03-1

>  <URL> (1,270)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,271)
1932

>  <Formula> (1,271)
C20H20O4

>  <MolWeight> (1,271)
324.3704

>  <Cat> (1,271)
S3786

>  <Name> (1,271)
Glabridin

>  <Synonyms> (1,271)
Q-100692, KB-289522, LS-176045

>  <Target> (1,271)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (1,271)
free base

>  <CAS> (1,271)
59870-68-7

>  <URL> (1,271)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/04212015112D

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  6 10  1  0  0  0  0
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  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> (1,272)
1934

>  <Formula> (1,272)
C32H46O16

>  <MolWeight> (1,272)
686.69804

>  <Cat> (1,272)
S3780

>  <Name> (1,272)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Others

>  <Form> (1,272)
free base

>  <CAS> (1,272)
148244-82-0

>  <URL> (1,272)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/04212015112D

 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
    6.7173    6.8013    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
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
 24 27  1  1  0  0  0
 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> (1,273)
1935

>  <Formula> (1,273)
C27H39NO2

>  <MolWeight> (1,273)
409.60406

>  <Cat> (1,273)
S3911

>  <Name> (1,273)
Veratramine

>  <Synonyms> (1,273)
NSC 17821, NSC 23880

>  <Target> (1,273)
Sodium Channel

>  <Form> (1,273)
free base

>  <CAS> (1,273)
60-70-8

>  <URL> (1,273)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/04212015112D

 22 24  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 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
    6.0622    4.2000    0.0000 O   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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
    2.4249    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
    1.2124    4.2000    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
    9.6995    3.5000    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 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
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1937

>  <Formula> (1,274)
C17H14O5

>  <MolWeight> (1,274)
298.29006

>  <Cat> (1,274)
S3918

>  <Name> (1,274)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (1,274)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (1,274)
Others

>  <Form> (1,274)
free base

>  <CAS> (1,274)
5128-44-9

>  <URL> (1,274)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/04212015112D

 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
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    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
    9.6994    2.1000    0.0000 C   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
    8.4871    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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> (1,275)
1938

>  <Formula> (1,275)
C15H12O4

>  <MolWeight> (1,275)
256.25338

>  <Cat> (1,275)
S3929

>  <Name> (1,275)
Liquiritigenin

>  <Synonyms> (1,275)
4',7-Dihydroxyflavanone

>  <Target> (1,275)
ER¦Â,VEGF

>  <Form> (1,275)
free base

>  <CAS> (1,275)
578-86-9

>  <URL> (1,275)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/04212015112D

 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
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,276)
1939

>  <Formula> (1,276)
C21H22O9

>  <MolWeight> (1,276)
418.39398

>  <Cat> (1,276)
S3930

>  <Name> (1,276)
Liquiritin

>  <Synonyms> (1,276)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,276)
Others

>  <Form> (1,276)
free base

>  <CAS> (1,276)
551-15-5

>  <URL> (1,276)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/04212015112D

 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
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    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
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    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
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    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
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    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
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   12.1355    1.3724    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  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> (1,277)
1940

>  <Formula> (1,277)
C21H22O11

>  <MolWeight> (1,277)
450.39278

>  <Cat> (1,277)
S3932

>  <Name> (1,277)
Astilbin

>  <Synonyms> (1,277)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,277)
Immunology & Inflammation related

>  <Form> (1,277)
free base

>  <CAS> (1,277)
29838-67-3

>  <URL> (1,277)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/04212015112D

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    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1059    6.2277    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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  5 11  2  0  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,278)
1945

>  <Formula> (1,278)
C30H48O4

>  <MolWeight> (1,278)
472.69972

>  <Cat> (1,278)
S3837

>  <Name> (1,278)
Echinocystic acid

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Immunology & Inflammation

>  <Form> (1,278)
free base

>  <CAS> (1,278)
510-30-5

>  <URL> (1,278)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04212015112D

 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
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  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> (1,279)
1947

>  <Formula> (1,279)
C18H16O7

>  <MolWeight> (1,279)
344.31544

>  <Cat> (1,279)
S3846

>  <Name> (1,279)
Eupatilin

>  <Synonyms> (1,279)
NSC 122413

>  <Target> (1,279)
Others

>  <Form> (1,279)
free base

>  <CAS> (1,279)
22368-21-4

>  <URL> (1,279)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,280)
1948

>  <Formula> (1,280)
C10H12O4

>  <MolWeight> (1,280)
196.19988

>  <Cat> (1,280)
S3848

>  <Name> (1,280)
Hydroxytyrosol Acetate

>  <Synonyms> (1,280)
HTy-Ac

>  <Target> (1,280)
Others

>  <Form> (1,280)
free base

>  <CAS> (1,280)
69039-02-7

>  <URL> (1,280)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/04212015112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,281)
1949

>  <Formula> (1,281)
C19H22O6

>  <MolWeight> (1,281)
346.37438

>  <Cat> (1,281)
S4766

>  <Name> (1,281)
Gibberellic acid

>  <Synonyms> (1,281)
Gibberellin, Gibberellin A3, GA3

>  <Target> (1,281)
Others

>  <Form> (1,281)
free base

>  <CAS> (1,281)
28281

>  <URL> (1,281)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/04212015112D

  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> (1,282)
1953

>  <Formula> (1,282)
C3H6N2O2

>  <MolWeight> (1,282)
102.09194

>  <Cat> (1,282)
S3945

>  <Name> (1,282)
L-Cycloserine

>  <Synonyms> (1,282)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,282)
3-ketodihydrosphingosine synthetase

>  <Form> (1,282)
free base

>  <CAS> (1,282)
339-72-0

>  <URL> (1,282)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04212015112D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    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
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  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 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
 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
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (1,283)
1955

>  <Formula> (1,283)
C48H82O18

>  <MolWeight> (1,283)
947.15388

>  <Cat> (1,283)
S3811

>  <Name> (1,283)
Ginsenoside Re

>  <Synonyms> (1,283)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,283)
Others

>  <Form> (1,283)
free base

>  <CAS> (1,283)
52286-59-6

>  <URL> (1,283)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    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
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1957

>  <Formula> (1,284)
C6H6O3

>  <MolWeight> (1,284)
126.11004

>  <Cat> (1,284)
S3885

>  <Name> (1,284)
Pyrogallol

>  <Synonyms> (1,284)
1,2,3-trihydroxybenzene

>  <Target> (1,284)
ROS

>  <Form> (1,284)
free base

>  <CAS> (1,284)
87-66-1

>  <URL> (1,284)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    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
  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
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,285)
1958

>  <Formula> (1,285)
C7H12O6

>  <MolWeight> (1,285)
192.16658

>  <Cat> (1,285)
S3886

>  <Name> (1,285)
Quinic acid

>  <Synonyms> (1,285)
Chinic acid, Kinic acid

>  <Target> (1,285)
Others

>  <Form> (1,285)
free base

>  <CAS> (1,285)
77-95-2

>  <URL> (1,285)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/04212015112D

 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> (1,286)
1960

>  <Formula> (1,286)
C17H18O3

>  <MolWeight> (1,286)
270.32302

>  <Cat> (1,286)
S3888

>  <Name> (1,286)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,286)
MR-3

>  <Target> (1,286)
Others

>  <Form> (1,286)
free base

>  <CAS> (1,286)
22255-22-7

>  <URL> (1,286)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3890 Leonurine.cdx
csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1962

>  <Formula> (1,287)
C14H21N3O5

>  <MolWeight> (1,287)
311.33364

>  <Cat> (1,287)
S3890

>  <Name> (1,287)
Leonurine

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Others

>  <Form> (1,287)
free base

>  <CAS> (1,287)
24697-74-3

>  <URL> (1,287)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/04212015112D

 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> (1,288)
1963

>  <Formula> (1,288)
C11H6O3

>  <MolWeight> (1,288)
186.16354

>  <Cat> (1,288)
S3892

>  <Name> (1,288)
Isopsoralen

>  <Synonyms> (1,288)
angelicin

>  <Target> (1,288)
Immunology & Inflammation related

>  <Form> (1,288)
free base

>  <CAS> (1,288)
523-50-2

>  <URL> (1,288)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/04212015112D

 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> (1,289)
1965

>  <Formula> (1,289)
C15H22O2

>  <MolWeight> (1,289)
234.33398

>  <Cat> (1,289)
S3874

>  <Name> (1,289)
Curcumenol

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
NF-¦ÊB

>  <Form> (1,289)
free base

>  <CAS> (1,289)
19431-84-6

>  <URL> (1,289)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/04212015112D

 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> (1,290)
1966

>  <Formula> (1,290)
C16H14O4

>  <MolWeight> (1,290)
270.27996

>  <Cat> (1,290)
S3875

>  <Name> (1,290)
Alpinetin

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Others

>  <Form> (1,290)
free base

>  <CAS> (1,290)
36052-37-6

>  <URL> (1,290)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  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
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1967

>  <Formula> (1,291)
C18H16O7

>  <MolWeight> (1,291)
344.31544

>  <Cat> (1,291)
S3877

>  <Name> (1,291)
Lysionotin

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Immunology & Inflammation related

>  <Form> (1,291)
free base

>  <CAS> (1,291)
152743-19-6

>  <URL> (1,291)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    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  1  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
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  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
M  END
>  <Mol_ID> (1,292)
1968

>  <Formula> (1,292)
C21H22O4

>  <MolWeight> (1,292)
338.39698

>  <Cat> (1,292)
S3878

>  <Name> (1,292)
Bavachinin

>  <Synonyms> (1,292)
7-O-Methylbavachin

>  <Target> (1,292)
PPAR

>  <Form> (1,292)
free base

>  <CAS> (1,292)
19879-30-2

>  <URL> (1,292)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    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
M  END
>  <Mol_ID> (1,293)
1969

>  <Formula> (1,293)
C10H8O4

>  <MolWeight> (1,293)
192.16812

>  <Cat> (1,293)
S3881

>  <Name> (1,293)
Scopoletin

>  <Synonyms> (1,293)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,293)
Immunology & Inflammation related

>  <Form> (1,293)
free base

>  <CAS> (1,293)
92-61-5

>  <URL> (1,293)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/04212015112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    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
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  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  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
 18 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
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
1970

>  <Formula> (1,294)
C20H19NO5

>  <MolWeight> (1,294)
353.36856

>  <Cat> (1,294)
S3883

>  <Name> (1,294)
Protopine

>  <Synonyms> (1,294)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,294)
Calcium channel/Histamine Receptor

>  <Form> (1,294)
free base

>  <CAS> (1,294)
130-86-9

>  <URL> (1,294)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    9.6995    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
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
1971

>  <Formula> (1,295)
C20H20NO4+

>  <MolWeight> (1,295)
338.3771

>  <Cat> (1,295)
S3884

>  <Name> (1,295)
Jatrorrhizine

>  <Synonyms> (1,295)
neprotin, Yatrorizine

>  <Target> (1,295)
AChE

>  <Form> (1,295)
free base

>  <CAS> (1,295)
3621-38-3

>  <URL> (1,295)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1972

>  <Formula> (1,296)
C16H18ClNO4

>  <MolWeight> (1,296)
323.77142

>  <Cat> (1,296)
S3800

>  <Name> (1,296)
Lycorine hydrochloride

>  <Synonyms> (1,296)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (1,296)
HCV proteases

>  <Form> (1,296)
hydrochloride

>  <CAS> (1,296)
2188-68-3

>  <URL> (1,296)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/04212015112D

 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> (1,297)
1973

>  <Formula> (1,297)
C7H8ClNO2

>  <MolWeight> (1,297)
173.59692

>  <Cat> (1,297)
S3802

>  <Name> (1,297)
Trigonelline Hydrochloride

>  <Synonyms> (1,297)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (1,297)
Others

>  <Form> (1,297)
chloride

>  <CAS> (1,297)
6138-41-6

>  <URL> (1,297)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1975

>  <Formula> (1,298)
C24H26O6

>  <MolWeight> (1,298)
410.45964

>  <Cat> (1,298)
S3804

>  <Name> (1,298)
Alpha-Mangostin

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
Others

>  <Form> (1,298)
free base

>  <CAS> (1,298)
1551491

>  <URL> (1,298)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
1976

>  <Formula> (1,299)
C20H28O4

>  <MolWeight> (1,299)
332.43392

>  <Cat> (1,299)
S3807

>  <Name> (1,299)
Dehydroandrographolide

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
Others

>  <Form> (1,299)
free base

>  <CAS> (1,299)
134418-28-3

>  <URL> (1,299)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/04212015112D

 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
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 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> (1,300)
1977

>  <Formula> (1,300)
C19H18O11

>  <MolWeight> (1,300)
422.33962

>  <Cat> (1,300)
S3808

>  <Name> (1,300)
Mangiferin

>  <Synonyms> (1,300)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,300)
Others

>  <Form> (1,300)
free base

>  <CAS> (1,300)
4773-96-0

>  <URL> (1,300)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  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
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
1978

>  <Formula> (1,301)
C16H14O4

>  <MolWeight> (1,301)
270.27996

>  <Cat> (1,301)
S3809

>  <Name> (1,301)
Imperatorin

>  <Synonyms> (1,301)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,301)
Calcium channel

>  <Form> (1,301)
free base

>  <CAS> (1,301)
482-44-0

>  <URL> (1,301)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04212015112D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    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
  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
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  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 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,302)
1983

>  <Formula> (1,302)
C41H68O14

>  <MolWeight> (1,302)
784.97022

>  <Cat> (1,302)
S3901

>  <Name> (1,302)
Astragaloside IV

>  <Synonyms> (1,302)
AST-IV, AS-IV

>  <Target> (1,302)
Others

>  <Form> (1,302)
free base

>  <CAS> (1,302)
84687-43-4

>  <URL> (1,302)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/04212015112D

 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> (1,303)
1984

>  <Formula> (1,303)
C15H26O

>  <MolWeight> (1,303)
222.36634

>  <Cat> (1,303)
S3778

>  <Name> (1,303)
Patchouli alcohol

>  <Synonyms> (1,303)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,303)
Immunology & Inflammation related

>  <Form> (1,303)
free base

>  <CAS> (1,303)
5986-55-0

>  <URL> (1,303)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/04212015112D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1985

>  <Formula> (1,304)
C20H24O11

>  <MolWeight> (1,304)
440.39796

>  <Cat> (1,304)
S3781

>  <Name> (1,304)
Ginkgolide C

>  <Synonyms> (1,304)
BN-52022

>  <Target> (1,304)
Others

>  <Form> (1,304)
free base

>  <CAS> (1,304)
15291-76-6

>  <URL> (1,304)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/04212015112D

 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> (1,305)
1987

>  <Formula> (1,305)
C8H8O5

>  <MolWeight> (1,305)
184.14612

>  <Cat> (1,305)
S3790

>  <Name> (1,305)
Methyl gallate

>  <Synonyms> (1,305)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,305)
Immunology & Inflammation related

>  <Form> (1,305)
free base

>  <CAS> (1,305)
99-24-1

>  <URL> (1,305)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/04212015112D

  8  7  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    3.5000    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
    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
    4.8497    1.4000    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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  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
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,306)
1988

>  <Formula> (1,306)
C4H6O4

>  <MolWeight> (1,306)
118.08804

>  <Cat> (1,306)
S3791

>  <Name> (1,306)
Succinic acid

>  <Synonyms> (1,306)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (1,306)
Others

>  <Form> (1,306)
free base

>  <CAS> (1,306)
110-15-6

>  <URL> (1,306)
http://www.selleckchem.com/products/succinic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/04212015112D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3641    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5643    5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    4.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3947    3.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6717    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   12.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    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 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (1,307)
1991

>  <Formula> (1,307)
C44H70O23

>  <MolWeight> (1,307)
967.0128

>  <Cat> (1,307)
S3796

>  <Name> (1,307)
Rebaudioside A

>  <Synonyms> (1,307)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (1,307)
Others

>  <Form> (1,307)
free base

>  <CAS> (1,307)
58543-16-1

>  <URL> (1,307)
http://www.selleckchem.com/products/rebaudioside-a.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/04212015112D

 11 11  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    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
    4.8497    2.8000    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
    4.8497    0.0000    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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1993

>  <Formula> (1,308)
C7H6O4

>  <MolWeight> (1,308)
154.12014

>  <Cat> (1,308)
S3799

>  <Name> (1,308)
Gentisic acid

>  <Synonyms> (1,308)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (1,308)
Immunology & Inflammation related

>  <Form> (1,308)
free base

>  <CAS> (1,308)
490-79-9

>  <URL> (1,308)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/04212015112D

 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
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 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> (1,309)
1996

>  <Formula> (1,309)
C48H82O18

>  <MolWeight> (1,309)
947.15388

>  <Cat> (1,309)
S3931

>  <Name> (1,309)
Ginsenoside Rd

>  <Synonyms> (1,309)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,309)
Others

>  <Form> (1,309)
free base

>  <CAS> (1,309)
52705-93-8

>  <URL> (1,309)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S4754 Betulin.cdx
csChFnd80/04212015112D

 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
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2 34  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
  4 11  1  6  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
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 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> (1,310)
1998

>  <Formula> (1,310)
C30H50O2

>  <MolWeight> (1,310)
442.7168

>  <Cat> (1,310)
S4754

>  <Name> (1,310)
Betulin

>  <Synonyms> (1,310)
betulinol, betuline, betulinic alcohol

>  <Target> (1,310)
Others

>  <Form> (1,310)
free base

>  <CAS> (1,310)
473-98-3

>  <URL> (1,310)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
1999

>  <Formula> (1,311)
C22H18O10

>  <MolWeight> (1,311)
442.37232

>  <Cat> (1,311)
S3925

>  <Name> (1,311)
(-)-Epicatechin gallate

>  <Synonyms> (1,311)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,311)
Others

>  <Form> (1,311)
free base

>  <CAS> (1,311)
1257-08-5

>  <URL> (1,311)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/04212015112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
2000

>  <Formula> (1,312)
C27H34O11

>  <MolWeight> (1,312)
534.55226

>  <Cat> (1,312)
S3926

>  <Name> (1,312)
Forsythin

>  <Synonyms> (1,312)
Phillyrin

>  <Target> (1,312)
Others

>  <Form> (1,312)
free base

>  <CAS> (1,312)
487-41-2

>  <URL> (1,312)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/04212015112D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.1610    6.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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27548-93-2

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27848-84-6

>  <URL> (1,314)
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700874-71-1 

>  <URL> (1,315)
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M  END
>  <Mol_ID> (1,316)
2006

>  <Formula> (1,316)
C23H17FN6O

>  <MolWeight> (1,316)
412.4190832

>  <Cat> (1,316)
S2788

>  <Name> (1,316)
Capmatinib (INCB28060)

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
c-Met 

>  <Form> (1,316)
Free Base

>  <CAS> (1,316)
1029712-80-8

>  <URL> (1,316)
http://www.selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,317)
2007

>  <Formula> (1,317)
C28H62Cl8N8

>  <MolWeight> (1,317)
794.46948

>  <Cat> (1,317)
S3013

>  <Name> (1,317)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (1,317)
AMD3100 

>  <Target> (1,317)
CXCR

>  <Form> (1,317)
Octahydrochloride 

>  <CAS> (1,317)
155148-31-5

>  <URL> (1,317)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,318)
2009

>  <Formula> (1,318)
C17H12N4

>  <MolWeight> (1,318)
272.30398

>  <Cat> (1,318)
S2805

>  <Name> (1,318)
LY364947

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
TGF-beta/Smad

>  <Form> (1,318)
Free Base

>  <CAS> (1,318)
396129-53-6

>  <URL> (1,318)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,319)
2011

>  <Formula> (1,319)
C35H28F3N5O2

>  <MolWeight> (1,319)
607.6243296

>  <Cat> (1,319)
S2827

>  <Name> (1,319)
Torin 1

>  <Synonyms> (1,319)
N/A 

>  <Target> (1,319)
mTOR

>  <Form> (1,319)
Free Base

>  <CAS> (1,319)
1222998-36-8

>  <URL> (1,319)
http://www.selleckchem.com/products/torin-1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/04212015112D

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    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
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 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,320)
2015

>  <Formula> (1,320)
C19H25ClN2O

>  <MolWeight> (1,320)
332.8676

>  <Cat> (1,320)
S3050

>  <Name> (1,320)
Palonosetron HCl

>  <Synonyms> (1,320)
N/A 

>  <Target> (1,320)
5-HT Receptor

>  <Form> (1,320)
HCL

>  <CAS> (1,320)
135729-62-3

>  <URL> (1,320)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    2.8000    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 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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
2016

>  <Formula> (1,321)
C12H10N6O

>  <MolWeight> (1,321)
254.2474

>  <Cat> (1,321)
S2870

>  <Name> (1,321)
TG 100713

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
PI3K

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
925705-73-3

>  <URL> (1,321)
http://www.selleckchem.com/products/tg-100713.html

$$$$
Solifenacin succinate.cdx
csChFnd80/04212015112D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  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
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
2017

>  <Formula> (1,322)
C27H32N2O6

>  <MolWeight> (1,322)
480.55278

>  <Cat> (1,322)
S3048

>  <Name> (1,322)
Solifenacin succinate

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
AChR

>  <Form> (1,322)
Succinate

>  <CAS> (1,322)
242478-38-2

>  <URL> (1,322)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
KY02111.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  2  0  0  0  0
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  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
2019

>  <Formula> (1,323)
C18H17ClN2O3S

>  <MolWeight> (1,323)
376.85718

>  <Cat> (1,323)
S7096

>  <Name> (1,323)
KY02111

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Wnt/beta-catenin

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
1118807-13-8

>  <URL> (1,323)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    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  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  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
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 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
2020

>  <Formula> (1,324)
C20H14O2S2

>  <MolWeight> (1,324)
350.45396

>  <Cat> (1,324)
S7093

>  <Name> (1,324)
IPA-3

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Batimastat

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MMP

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Free Base

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130370-60-4

>  <URL> (1,330)
https://www.selleckchem.com/products/bb-94.html

$$$$
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N/A

>  <Target> (1,331)
MMP

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Free Base

>  <CAS> (1,331)
142880-36-2

>  <URL> (1,331)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
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EPZ004777

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Histone Methyltransferase

>  <Form> (1,332)
Free Base

>  <CAS> (1,332)
1338466-77-5

>  <URL> (1,332)
https://www.selleckchem.com/products/epz004777.html

$$$$
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1149705-71-4

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https://www.selleckchem.com/products/xl888.html

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>  <Target> (1,334)
CDK

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HCl

>  <CAS> (1,334)
920113-03-7

>  <URL> (1,334)
https://www.selleckchem.com/products/p276-00.html

$$$$
PP1.cdx
csChFnd80/04212015112D

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C16H19N5

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PP1

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Src

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Free Base

>  <CAS> (1,335)
172889-26-8

>  <URL> (1,335)
http://www.selleckchem.com/products/pp1.html

$$$$
CGK 733.cdx
csChFnd80/04212015112D

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>  <Formula> (1,336)
C23H18Cl3FN4O3S

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CGK 733

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N/A

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ATM/ATR

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
905973-89-9

>  <URL> (1,336)
http://www.selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/04212015112D

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>  <Formula> (1,337)
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N/A

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Vitamin

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Hydrochloride

>  <CAS> (1,337)
137-88-2

>  <URL> (1,337)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
LDK378.cdx
csChFnd80/04212015112D

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ALK

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1032900-25-6

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http://www.selleckchem.com/products/ldk378.html

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abemaciclib (LY2835219)

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CDK

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Mesylate

>  <CAS> (1,339)
1231930-82-7

>  <URL> (1,339)
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TCID.cdx
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TCID

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DUB

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30675-13-9

>  <URL> (1,340)
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CDK

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220036-08-8

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IU1.cdx
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314245-33-5

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http://www.selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,343)
2041

>  <Formula> (1,343)
C23H27N5

>  <MolWeight> (1,343)
373.49398

>  <Cat> (1,343)
S7092

>  <Name> (1,343)
SANT-1

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
Smoothened

>  <Form> (1,343)
Free Base

>  <CAS> (1,343)
304909-07-7

>  <URL> (1,343)
http://www.selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,344)
2043

>  <Formula> (1,344)
C18H32ClN3O8P2

>  <MolWeight> (1,344)
515.862502

>  <Cat> (1,344)
S4157

>  <Name> (1,344)
Chloroquine Phosphate

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Others

>  <Form> (1,344)
Diphosphate

>  <CAS> (1,344)
50-63-5

>  <URL> (1,344)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,345)
2047

>  <Formula> (1,345)
C21H19N5O2S

>  <MolWeight> (1,345)
405.47286

>  <Cat> (1,345)
S7105

>  <Name> (1,345)
BAM7

>  <Synonyms> (1,345)
BAX Activator Molecule 7

>  <Target> (1,345)
Bcl-2

>  <Form> (1,345)
Free Base

>  <CAS> (1,345)
331244-89-4

>  <URL> (1,345)
http://www.selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,346)
2048

>  <Formula> (1,346)
C26H27F4N7O2

>  <MolWeight> (1,346)
545.5318928

>  <Cat> (1,346)
S7206

>  <Name> (1,346)
CNX-2006

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N/A

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EGFR

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1375465-09-0

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http://www.selleckchem.com/products/cnx-2006.html

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N/A

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Bcr-Abl

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1421783-64-3

>  <URL> (1,347)
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Proteasome

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668467-91-2

>  <URL> (1,348)
http://www.selleckchem.com/products/ldn-57444.html

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1342278-01-6

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1355326-35-0

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ALK

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Free Base

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1356962-20-3

>  <URL> (1,351)
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csChFnd80/04212015112D

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DUB

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Free Base

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882257-11-6

>  <URL> (1,352)
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S3907 Bulleyaconi cine A.cdx
csChFnd80/04212015112D

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Sodium channel

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free base

>  <CAS> (1,353)
107668-79-1

>  <URL> (1,353)
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$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,354)
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>  <Formula> (1,354)
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>  <MolWeight> (1,354)
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>  <Cat> (1,354)
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>  <Name> (1,354)
(-)-epigallocatechin

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Others

>  <Form> (1,354)
free base

>  <CAS> (1,354)
970-74-1

>  <URL> (1,354)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3924 Ginsenoside Rb1.cdx
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2065

>  <Formula> (1,355)
C54H92O23

>  <MolWeight> (1,355)
1109.29448

>  <Cat> (1,355)
S3924

>  <Name> (1,355)
Ginsenoside Rb1

>  <Synonyms> (1,355)
Gypenoside ¢ó

>  <Target> (1,355)
Others

>  <Form> (1,355)
free base

>  <CAS> (1,355)
41753-43-9

>  <URL> (1,355)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,356)
2066

>  <Formula> (1,356)
C21H20O8

>  <MolWeight> (1,356)
400.3787

>  <Cat> (1,356)
S2254

>  <Name> (1,356)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,356)
DMEP

>  <Target> (1,356)
Microtubule Associated

>  <Form> (1,356)
free base

>  <CAS> (1,356)
6559-91-7

>  <URL> (1,356)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/04212015112D

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    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  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  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,357)
2070

>  <Formula> (1,357)
C26H45NO6S

>  <MolWeight> (1,357)
499.7036

>  <Cat> (1,357)
S3865

>  <Name> (1,357)
Taurochenodeoxycholic acid

>  <Synonyms> (1,357)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (1,357)
Others

>  <Form> (1,357)
free base

>  <CAS> (1,357)
516-35-8

>  <URL> (1,357)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    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  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
2071

>  <Formula> (1,358)
C17H21NO3

>  <MolWeight> (1,358)
287.35354

>  <Cat> (1,358)
S3866

>  <Name> (1,358)
Galanthamine

>  <Synonyms> (1,358)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,358)
acetylcholinesterase

>  <Form> (1,358)
free base

>  <CAS> (1,358)
357-70-0

>  <URL> (1,358)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/04212015112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
2072

>  <Formula> (1,359)
C13H12N2O

>  <MolWeight> (1,359)
212.24718

>  <Cat> (1,359)
S3868

>  <Name> (1,359)
Harmine

>  <Synonyms> (1,359)
telepathine

>  <Target> (1,359)
PPAR¦Ã,MAO-A

>  <Form> (1,359)
free base

>  <CAS> (1,359)
442-51-3

>  <URL> (1,359)
http://www.selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    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
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,360)
2074

>  <Formula> (1,360)
C7H14O6

>  <MolWeight> (1,360)
194.18246

>  <Cat> (1,360)
S3870

>  <Name> (1,360)
D-Pinitol

>  <Synonyms> (1,360)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,360)
Others

>  <Form> (1,360)
free base

>  <CAS> (1,360)
10284-63-6

>  <URL> (1,360)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/04212015112D

 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> (1,361)
2076

>  <Formula> (1,361)
C6H15NO9S

>  <MolWeight> (1,361)
277.2496

>  <Cat> (1,361)
S3850

>  <Name> (1,361)
Glucosamine sulfate

>  <Synonyms> (1,361)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,361)
Others

>  <Form> (1,361)
sulfate

>  <CAS> (1,361)
29031-19-4

>  <URL> (1,361)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
2078

>  <Formula> (1,362)
C21H26ClNO4

>  <MolWeight> (1,362)
391.88844

>  <Cat> (1,362)
S3854

>  <Name> (1,362)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (1,362)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (1,362)
Others

>  <Form> (1,362)
hydrochloride

>  <CAS> (1,362)
6024-85-7

>  <URL> (1,362)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    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  2  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
2081

>  <Formula> (1,363)
C7H8O2

>  <MolWeight> (1,363)
124.13722

>  <Cat> (1,363)
S3857

>  <Name> (1,363)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,363)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,363)
Others

>  <Form> (1,363)
free base

>  <CAS> (1,363)
623-05-2

>  <URL> (1,363)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/04212015112D

 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> (1,364)
2085

>  <Formula> (1,364)
C15H24N2O

>  <MolWeight> (1,364)
248.36386

>  <Cat> (1,364)
S3895

>  <Name> (1,364)
Sophoridine

>  <Synonyms> (1,364)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,364)
Others

>  <Form> (1,364)
free base

>  <CAS> (1,364)
6882-68-4

>  <URL> (1,364)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/04212015112D

 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> (1,365)
2087

>  <Formula> (1,365)
C21H24O6

>  <MolWeight> (1,365)
372.41166

>  <Cat> (1,365)
S3897

>  <Name> (1,365)
(-)-Arctigenin

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Others

>  <Form> (1,365)
free base

>  <CAS> (1,365)
7770-78-7

>  <URL> (1,365)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04212015112D

 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> (1,366)
2088

>  <Formula> (1,366)
C20H16N2O5

>  <MolWeight> (1,366)
364.35144

>  <Cat> (1,366)
S3898

>  <Name> (1,366)
Hydroxy Camptothecine

>  <Synonyms> (1,366)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,366)
DNA topoisomerase I

>  <Form> (1,366)
free base

>  <CAS> (1,366)
64439-81-2

>  <URL> (1,366)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3903 Lycorine.cdx
csChFnd80/04212015112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    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  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 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 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,367)
2092

>  <Formula> (1,367)
C16H17NO4

>  <MolWeight> (1,367)
287.31048

>  <Cat> (1,367)
S3903

>  <Name> (1,367)
Lycorine

>  <Synonyms> (1,367)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,367)
acetylcholinesterase 

>  <Form> (1,367)
free base

>  <CAS> (1,367)
476-28-8

>  <URL> (1,367)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
2093

>  <Formula> (1,368)
C16H14O4

>  <MolWeight> (1,368)
270.27996

>  <Cat> (1,368)
S3904

>  <Name> (1,368)
Isoimperatorin

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Others

>  <Form> (1,368)
free base

>  <CAS> (1,368)
482-45-1

>  <URL> (1,368)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/04212015112D

 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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    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
    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
2096

>  <Formula> (1,369)
C10H12O2

>  <MolWeight> (1,369)
164.20108

>  <Cat> (1,369)
S4761

>  <Name> (1,369)
Thymoquinone

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <Form> (1,369)
free base

>  <CAS> (1,369)
490-91-5

>  <URL> (1,369)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/04212015112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,370)
2097

>  <Formula> (1,370)
C19H15N3O

>  <MolWeight> (1,370)
301.3419

>  <Cat> (1,370)
S3816

>  <Name> (1,370)
Dehydroevodiamine

>  <Synonyms> (1,370)
DHED

>  <Target> (1,370)
Others

>  <Form> (1,370)
inner salt

>  <CAS> (1,370)
67909-49-3

>  <URL> (1,370)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    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  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 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,371)
2099

>  <Formula> (1,371)
C9H8O4

>  <MolWeight> (1,371)
180.15742

>  <Cat> (1,371)
S4789

>  <Name> (1,371)
5-Acetylsalicylic acid

>  <Synonyms> (1,371)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (1,371)
Immunology & Inflammation related

>  <Form> (1,371)
free base

>  <CAS> (1,371)
13110-96-8

>  <URL> (1,371)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4800 Daminozide.cdx
csChFnd80/04212015112D

 11 10  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    7.2746    2.1000    0.0000 N   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
    8.4870    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,372)
2102

>  <Formula> (1,372)
C6H12N2O3

>  <MolWeight> (1,372)
160.17108

>  <Cat> (1,372)
S4800

>  <Name> (1,372)
Daminozide

>  <Synonyms> (1,372)
Aminozide, Succinic Acid

>  <Target> (1,372)
PHF8,KDM2A 

>  <Form> (1,372)
free base

>  <CAS> (1,372)
1596-84-5

>  <URL> (1,372)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
2104

>  <Formula> (1,373)
C15H14O4

>  <MolWeight> (1,373)
258.26926

>  <Cat> (1,373)
S4779

>  <Name> (1,373)
Menadiol Diacetate

>  <Synonyms> (1,373)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,373)
Others

>  <Form> (1,373)
free base

>  <CAS> (1,373)
573-20-6

>  <URL> (1,373)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/04212015112D

 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> (1,374)
2106

>  <Formula> (1,374)
C10H12O4

>  <MolWeight> (1,374)
196.19988

>  <Cat> (1,374)
S4781

>  <Name> (1,374)
Xanthoxyline

>  <Synonyms> (1,374)
Brevifolin

>  <Target> (1,374)
Others

>  <Form> (1,374)
free base

>  <CAS> (1,374)
90-24-4

>  <URL> (1,374)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
2107

>  <Formula> (1,375)
C16H12O3

>  <MolWeight> (1,375)
252.26468

>  <Cat> (1,375)
S4782

>  <Name> (1,375)
5-methoxyflavone

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
DNA polymerase ¦Â

>  <Form> (1,375)
free base

>  <CAS> (1,375)
42079-78-7

>  <URL> (1,375)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/04212015112D

 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> (1,376)
2108

>  <Formula> (1,376)
C8H7NS

>  <MolWeight> (1,376)
149.21288

>  <Cat> (1,376)
S4783

>  <Name> (1,376)
Benzyl isothiocyanate

>  <Synonyms> (1,376)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,376)
Others

>  <Form> (1,376)
free base

>  <CAS> (1,376)
622-78-6

>  <URL> (1,376)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/04212015112D

 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> (1,377)
2113

>  <Formula> (1,377)
C10H12O2

>  <MolWeight> (1,377)
164.20108

>  <Cat> (1,377)
S4771

>  <Name> (1,377)
¦Â-thujaplicin

>  <Synonyms> (1,377)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,377)
Others

>  <Form> (1,377)
free base

>  <CAS> (1,377)
499-44-5

>  <URL> (1,377)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/04212015112D

 15 15  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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    2.1000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   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
    8.4870    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
  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,378)
2114

>  <Formula> (1,378)
C12H16O3

>  <MolWeight> (1,378)
208.25364

>  <Cat> (1,378)
S4772

>  <Name> (1,378)
alpha-Asarone

>  <Synonyms> (1,378)
trans-Asarone

>  <Target> (1,378)
Others

>  <Form> (1,378)
free base

>  <CAS> (1,378)
2883-98-9

>  <URL> (1,378)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4773 Adrenosterone.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8506    2.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    2.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0783    2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0783    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6448    2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    3.6571    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
    9.0109    6.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.9715    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 23  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 24  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
 10 15  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  1  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
2115

>  <Formula> (1,379)
C19H24O3

>  <MolWeight> (1,379)
300.39206

>  <Cat> (1,379)
S4773

>  <Name> (1,379)
Adrenosterone

>  <Synonyms> (1,379)
Reichstein's substance G, 11-ketoandrostenedione, 11-oxoandrostenedione

>  <Target> (1,379)
Others

>  <Form> (1,379)
free base

>  <CAS> (1,379)
382-45-6

>  <URL> (1,379)
http://www.selleckchem.com/products/adrenosterone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    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
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,380)
2116

>  <Formula> (1,380)
C10H7NO4

>  <MolWeight> (1,380)
205.16688

>  <Cat> (1,380)
S4774

>  <Name> (1,380)
Xanthurenic Acid

>  <Synonyms> (1,380)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (1,380)
mGlu2,mGlu3

>  <Form> (1,380)
free base

>  <CAS> (1,380)
59-00-7

>  <URL> (1,380)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4776 Harmaline.cdx
csChFnd80/04212015112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.4943    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    0.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    2.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0372    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
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,381)
2118

>  <Formula> (1,381)
C13H14N2O

>  <MolWeight> (1,381)
214.26306

>  <Cat> (1,381)
S4776

>  <Name> (1,381)
Harmaline

>  <Synonyms> (1,381)
Others

>  <Target> (1,381)
acetylcholinesterase

>  <Form> (1,381)
free base

>  <CAS> (1,381)
304-21-2

>  <URL> (1,381)
http://www.selleckchem.com/products/harmaline.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,382)
2119

>  <Formula> (1,382)
C11H8O3

>  <MolWeight> (1,382)
188.17942

>  <Cat> (1,382)
S4777

>  <Name> (1,382)
Plumbagin

>  <Synonyms> (1,382)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,382)
Others

>  <Form> (1,382)
free base

>  <CAS> (1,382)
481-42-5

>  <URL> (1,382)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S4795 Trenbolone acetate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,383)
2123

>  <Formula> (1,383)
C20H24O3

>  <MolWeight> (1,383)
312.40276

>  <Cat> (1,383)
S4795

>  <Name> (1,383)
Trenbolone acetate

>  <Synonyms> (1,383)
RU-1697, Trenbolone 17¦Â-acetate

>  <Target> (1,383)
Androgen Receptor

>  <Form> (1,383)
free base

>  <CAS> (1,383)
10161-34-9

>  <URL> (1,383)
http://www.selleckchem.com/products/trenbolone-acetate.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/04212015112D

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    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,384)
2131

>  <Formula> (1,384)
C15H12O2

>  <MolWeight> (1,384)
224.25458

>  <Cat> (1,384)
S4763

>  <Name> (1,384)
4-Hydroxychalcone

>  <Synonyms> (1,384)
P-Cinnamoylphenol

>  <Target> (1,384)
Others

>  <Form> (1,384)
free base

>  <CAS> (1,384)
20426-12-4

>  <URL> (1,384)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/04212015112D

122132  0  0  0  0  0  0  0  0999 V2000
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   12.6393    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534   23.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642   21.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   21.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5056    7.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4080    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525   24.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   23.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   21.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2095    6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   24.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485   25.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  7 13  1  1  0  0  0
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 63 73  1  0  0  0  0
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 66 77  1  0  0  0  0
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 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
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 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> (1,385)
2139

>  <Formula> (1,385)
C76H52O46

>  <MolWeight> (1,385)
1701.19848

>  <Cat> (1,385)
S3951

>  <Name> (1,385)
Tannic acid

>  <Synonyms> (1,385)
Gallotannic acid

>  <Target> (1,385)
CXCR4 

>  <Form> (1,385)
free base

>  <CAS> (1,385)
1401-55-4

>  <URL> (1,385)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/04212015112D

 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> (1,386)
2140

>  <Formula> (1,386)
C15H10O2

>  <MolWeight> (1,386)
222.2387

>  <Cat> (1,386)
S3967

>  <Name> (1,386)
Flavone

>  <Synonyms> (1,386)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,386)
Others

>  <Form> (1,386)
free base

>  <CAS> (1,386)
525-82-6

>  <URL> (1,386)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    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
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
2141

>  <Formula> (1,387)
C7H6O4

>  <MolWeight> (1,387)
154.12014

>  <Cat> (1,387)
S3975

>  <Name> (1,387)
Protocatechuic acid

>  <Synonyms> (1,387)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,387)
Others

>  <Form> (1,387)
free base

>  <CAS> (1,387)
99-50-3

>  <URL> (1,387)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,388)
2145

>  <Formula> (1,388)
C8H11NO3

>  <MolWeight> (1,388)
169.17784

>  <Cat> (1,388)
S3980

>  <Name> (1,388)
Pyridoxine

>  <Synonyms> (1,388)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,388)
Others

>  <Form> (1,388)
free base

>  <CAS> (1,388)
65-23-6

>  <URL> (1,388)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
2152

>  <Formula> (1,389)
C5H10O5

>  <MolWeight> (1,389)
150.1299

>  <Cat> (1,389)
S3986

>  <Name> (1,389)
L(+)-Arabinose

>  <Synonyms> (1,389)
L(+)-Pectinose

>  <Target> (1,389)
Others

>  <Form> (1,389)
free base

>  <CAS> (1,389)
87-72-9

>  <URL> (1,389)
http://www.selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/04212015112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,390)
2153

>  <Formula> (1,390)
C11H12N2O2

>  <MolWeight> (1,390)
204.22518

>  <Cat> (1,390)
S3987

>  <Name> (1,390)
L-Tryptophan

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Others

>  <Form> (1,390)
free base

>  <CAS> (1,390)
73-22-3

>  <URL> (1,390)
http://www.selleckchem.com/products/l-tryptophan.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/04212015112D

 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
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    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
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    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
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  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,391)
2154

>  <Formula> (1,391)
C9H10N4O4

>  <MolWeight> (1,391)
238.2001

>  <Cat> (1,391)
S3988

>  <Name> (1,391)
Theophylline-7-acetic acid

>  <Synonyms> (1,391)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,391)
adenosine receptor

>  <Form> (1,391)
free base

>  <CAS> (1,391)
652-37-9

>  <URL> (1,391)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S4817 Atenolol.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,392)
2166

>  <Formula> (1,392)
C14H22N2O3

>  <MolWeight> (1,392)
266.33608

>  <Cat> (1,392)
S4817

>  <Name> (1,392)
Atenolol

>  <Synonyms> (1,392)
Tenormin, Normiten, Blokium

>  <Target> (1,392)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,392)
free base

>  <CAS> (1,392)
29122-68-7

>  <URL> (1,392)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/04212015112D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,393)
2167

>  <Formula> (1,393)
C21H37ClN4O8S

>  <MolWeight> (1,393)
541.05848

>  <Cat> (1,393)
S4838

>  <Name> (1,393)
Acotiamide hydrochloride

>  <Synonyms> (1,393)
YM-443 HCl, Z-338 HCl

>  <Target> (1,393)
acetylcholinesterase

>  <Form> (1,393)
hydrochloride trihydrate

>  <CAS> (1,393)
773092-05-0

>  <URL> (1,393)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/04212015112D

 45 48  0  0  0  0  0  0  0  0999 V2000
    7.6344    8.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,394)
2168

>  <Formula> (1,394)
C36H35BrN2O6

>  <MolWeight> (1,394)
671.5769

>  <Cat> (1,394)
S4854

>  <Name> (1,394)
Bedaquiline fumarate

>  <Synonyms> (1,394)
TMC-207

>  <Target> (1,394)
Antifection

>  <Form> (1,394)
fumarate

>  <CAS> (1,394)
845533-86-0

>  <URL> (1,394)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04212015112D

 51 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,395)
2170

>  <Formula> (1,395)
C35H46ClN5O9S

>  <MolWeight> (1,395)
748.28584

>  <Cat> (1,395)
S4935

>  <Name> (1,395)
Asunaprevir

>  <Synonyms> (1,395)
BMS-650032

>  <Target> (1,395)
hepatitis C virus enzyme serine protease NS

>  <Form> (1,395)
free base

>  <CAS> (1,395)
630420-16-5

>  <URL> (1,395)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,396)
2171

>  <Formula> (1,396)
C25H25F3N4O6

>  <MolWeight> (1,396)
534.4844096

>  <Cat> (1,396)
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>  <Name> (1,396)
Delamanid

>  <Synonyms> (1,396)
OPC-67683

>  <Target> (1,396)
Others

>  <Form> (1,396)
free base

>  <CAS> (1,396)
681492-22-8

>  <URL> (1,396)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04212015112D

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  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (1,397)
2172

>  <Formula> (1,397)
C38H47N5O7S2

>  <MolWeight> (1,397)
749.93908

>  <Cat> (1,397)
S5015

>  <Name> (1,397)
TMC-435, TMC-435350

>  <Synonyms> (1,397)
TMC-435, TMC-435350

>  <Target> (1,397)
HCV NS3/4A protease

>  <Form> (1,397)
free base

>  <CAS> (1,397)
923604-59-5

>  <URL> (1,397)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/04212015112D

 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
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    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
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  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> (1,398)
2173

>  <Formula> (1,398)
C16H12O6

>  <MolWeight> (1,398)
300.26288

>  <Cat> (1,398)
S3879

>  <Name> (1,398)
kaempferide

>  <Synonyms> (1,398)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,398)
Others

>  <Form> (1,398)
free base

>  <CAS> (1,398)
491-54-3
491-54-3

>  <URL> (1,398)
http://selleckchem.com/products/kaempferide.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/04212015112D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.4026    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1617    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    7.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    5.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    5.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9678    1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1064    3.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1757    4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 25  3  1  0  0  0  0
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 22  8  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
2175

>  <Formula> (1,399)
C31H42N6O3

>  <MolWeight> (1,399)
546.70358

>  <Cat> (1,399)
S4980

>  <Name> (1,399)
Anamorelin

>  <Synonyms> (1,399)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,399)
Others

>  <Form> (1,399)
free base

>  <CAS> (1,399)
249921-19-5

>  <URL> (1,399)
http://selleckchem.com/products/anamorelin.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.7581    3.5690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1881    4.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2209    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,400)
2177

>  <Formula> (1,400)
C14H11ClN2O4S

>  <MolWeight> (1,400)
338.76614

>  <Cat> (1,400)
S3074

>  <Name> (1,400)
Chlorthalidone

>  <Synonyms> (1,400)
Chlortalidone

>  <Target> (1,400)
Others

>  <Form> (1,400)
free base

>  <CAS> (1,400)
77-36-1

>  <URL> (1,400)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/04212015112D

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 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
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 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> (1,401)
2180

>  <Formula> (1,401)
C32H29F5N3NaO5

>  <MolWeight> (1,401)
653.571546

>  <Cat> (1,401)
S4896

>  <Name> (1,401)
Elagolix Sodium

>  <Synonyms> (1,401)
NBI-56418, ABT-620

>  <Target> (1,401)
Estrogen/progestogen Receptor

>  <CAS> (1,401)
832720-36-2

>  <URL> (1,401)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/04212015112D

 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
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   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
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  4  8  1  0  0  0  0
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 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> (1,402)
2182

>  <Formula> (1,402)
C32H51NO8S

>  <MolWeight> (1,402)
609.81424

>  <Cat> (1,402)
S4988

>  <Name> (1,402)
Tiamulin fumarate

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Others

>  <Form> (1,402)
fumarate

>  <CAS> (1,402)
55297-96-6

>  <URL> (1,402)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/04212015112D

  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> (1,403)
2183

>  <Formula> (1,403)
C2H5NO3R

>  <MolWeight> (1,403)
91.066

>  <Cat> (1,403)
S4989

>  <Name> (1,403)
AOA hemihydrochloride

>  <Synonyms> (1,403)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (1,403)
Transferase

>  <Form> (1,403)
hemihydrochloride

>  <CAS> (1,403)
2921-14-4

>  <URL> (1,403)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S5023 Nadolol.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
2185

>  <Formula> (1,404)
C17H27NO4

>  <MolWeight> (1,404)
309.40058

>  <Cat> (1,404)
S5023

>  <Name> (1,404)
Nadolol

>  <Synonyms> (1,404)
Corgard, Solgol, Anabet

>  <Target> (1,404)
Androgen Receptor

>  <Form> (1,404)
free base

>  <CAS> (1,404)
42200-33-9

>  <URL> (1,404)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/04212015112D

 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
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    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 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> (1,405)
2186

>  <Formula> (1,405)
C21H20O10

>  <MolWeight> (1,405)
432.3775

>  <Cat> (1,405)
S3776

>  <Name> (1,405)
Sophoricoside

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
Immunology & Inflammation related

>  <CAS> (1,405)
152-95-4

>  <URL> (1,405)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6515    8.4008    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  2  0  0  0  0
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  3  7  1  0  0  0  0
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  7 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,406)
2187

>  <Formula> (1,406)
C23H30BrNO3

>  <MolWeight> (1,406)
448.3932

>  <Cat> (1,406)
S4834

>  <Name> (1,406)
Propantheline bromide

>  <Synonyms> (1,406)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,406)
AChR

>  <Form> (1,406)
bromide 

>  <CAS> (1,406)
50-34-0

>  <URL> (1,406)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/04212015112D

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    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
2190

>  <Formula> (1,407)
C8H17NO

>  <MolWeight> (1,407)
143.22668

>  <Cat> (1,407)
S4991

>  <Name> (1,407)
Valpromide

>  <Synonyms> (1,407)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,407)
Others

>  <Form> (1,407)
free base

>  <CAS> (1,407)
2430-27-5

>  <URL> (1,407)
http://selleckchem.com/products/valpromide.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/04212015112D

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    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7579    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (1,408)
2192

>  <Formula> (1,408)
C12H10F3N3O4

>  <MolWeight> (1,408)
317.2207096

>  <Cat> (1,408)
S4836

>  <Name> (1,408)
Nilutamide

>  <Synonyms> (1,408)
RU23908

>  <Target> (1,408)
Androgen Receptor

>  <CAS> (1,408)
63612-50-0

>  <URL> (1,408)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/04212015112D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,409)
2193

>  <Formula> (1,409)
C14H18N2O

>  <MolWeight> (1,409)
230.30552

>  <Cat> (1,409)
S4837

>  <Name> (1,409)
Ibudilast

>  <Synonyms> (1,409)
KC-404, AV411, MN166

>  <Target> (1,409)
PDE

>  <Form> (1,409)
free base

>  <CAS> (1,409)
50847-11-5

>  <URL> (1,409)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/04212015112D

128140  0  0  0  0  0  0  0  0999 V2000
   19.3085   10.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3933    3.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9459    2.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8519    3.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,410)
2194

>  <Formula> (1,410)
C88H100Cl2N10O28

>  <MolWeight> (1,410)
1816.6918

>  <Cat> (1,410)
S4848

>  <Name> (1,410)
Dalbavancin

>  <Synonyms> (1,410)
zeven

>  <Target> (1,410)
Anti-infection

>  <Form> (1,410)
free base

>  <CAS> (1,410)
171500-79-1

>  <URL> (1,410)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,411)
2196

>  <Formula> (1,411)
C9H13N3O

>  <MolWeight> (1,411)
179.21902

>  <Cat> (1,411)
S4856

>  <Name> (1,411)
Iproniazid

>  <Synonyms> (1,411)
Marsilid, Iprazid

>  <Target> (1,411)
MAO

>  <Form> (1,411)
free base

>  <CAS> (1,411)
54-92-2

>  <URL> (1,411)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,412)
2198

>  <Formula> (1,412)
C10H14N4O3

>  <MolWeight> (1,412)
238.24316

>  <Cat> (1,412)
S4932

>  <Name> (1,412)
Proxyphylline

>  <Synonyms> (1,412)
Monophylline, Spasmolysin

>  <Target> (1,412)
Adenosine Receptor

>  <Form> (1,412)
free base

>  <CAS> (1,412)
603-00-9

>  <URL> (1,412)
http://selleckchem.com/products/proxyphylline.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/04212015112D

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   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,413)
2203

>  <Formula> (1,413)
C21H27Cl3N2O3

>  <MolWeight> (1,413)
461.80968

>  <Cat> (1,413)
S4849

>  <Name> (1,413)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,413)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,413)
Histamine Receptor

>  <Form> (1,413)
dihydrochloride 

>  <CAS> (1,413)
130018-87-0

>  <URL> (1,413)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
2210

>  <Formula> (1,414)
C15H14Cl3N5

>  <MolWeight> (1,414)
370.66416

>  <Cat> (1,414)
S4876

>  <Name> (1,414)
Robenidine Hydrochoride

>  <Synonyms> (1,414)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (1,414)
Anti-infection

>  <Form> (1,414)
hydrochloride 

>  <CAS> (1,414)
25875-50-7

>  <URL> (1,414)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   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  2  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (1,415)
2211

>  <Formula> (1,415)
C6H5O5RS-

>  <MolWeight> (1,415)
189.1659

>  <Cat> (1,415)
S4881

>  <Name> (1,415)
Calcium Dobesilate

>  <Synonyms> (1,415)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (1,415)
Others

>  <CAS> (1,415)
20123-80-2

>  <URL> (1,415)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S4892 Phenibut.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    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
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    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  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  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
2212

>  <Formula> (1,416)
C10H13NO2

>  <MolWeight> (1,416)
179.21572

>  <Cat> (1,416)
S4892

>  <Name> (1,416)
Phenibut

>  <Synonyms> (1,416)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (1,416)
GABA Receptor

>  <Form> (1,416)
free base

>  <CAS> (1,416)
1078-21-3

>  <URL> (1,416)
http://selleckchem.com/products/phenibut.html

$$$$
S4940 Maltol.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    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
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
2213

>  <Formula> (1,417)
C6H6O3

>  <MolWeight> (1,417)
126.11004

>  <Cat> (1,417)
S4940

>  <Name> (1,417)
Maltol

>  <Synonyms> (1,417)
Larixinic acid, Palatone, Veltol

>  <Target> (1,417)
Others

>  <CAS> (1,417)
118-71-8

>  <URL> (1,417)
http://selleckchem.com/products/maltol.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,418)
2214

>  <Formula> (1,418)
C8H8O3

>  <MolWeight> (1,418)
152.14732

>  <Cat> (1,418)
s4943

>  <Name> (1,418)
Isovanillin

>  <Synonyms> (1,418)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (1,418)
Others

>  <Form> (1,418)
free base

>  <CAS> (1,418)
621-59-0

>  <URL> (1,418)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/04212015112D

 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
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  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> (1,419)
2216

>  <Formula> (1,419)
C18H16O7

>  <MolWeight> (1,419)
344.31544

>  <Cat> (1,419)
S4953

>  <Name> (1,419)
Usnic acid

>  <Synonyms> (1,419)
Usniacin

>  <Target> (1,419)
Others

>  <Form> (1,419)
free base

>  <CAS> (1,419)
125-46-2

>  <URL> (1,419)
http://selleckchem.com/products/usnic-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/04212015112D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,420)
2218

>  <Formula> (1,420)
C34H30N2O6S

>  <MolWeight> (1,420)
594.6768

>  <Cat> (1,420)
S2501

>  <Name> (1,420)
Pyrantel Pamoate 

>  <Synonyms> (1,420)
Pyrantel Embonate

>  <Target> (1,420)
Anti-infection

>  <Form> (1,420)
salt

>  <CAS> (1,420)
22204-24-6

>  <URL> (1,420)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,421)
2219

>  <Formula> (1,421)
C32H40O8

>  <MolWeight> (1,421)
552.6552

>  <Cat> (1,421)
S3832

>  <Name> (1,421)
Euphorbiasteroid

>  <Synonyms> (1,421)
Euphorbia factor L1

>  <Target> (1,421)
Others

>  <Form> (1,421)
free base

>  <CAS> (1,421)
28649-59-4

>  <URL> (1,421)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,422)
2225

>  <Formula> (1,422)
C15H15NO3

>  <MolWeight> (1,422)
257.2845

>  <Cat> (1,422)
S4832

>  <Name> (1,422)
Tolmetin

>  <Synonyms> (1,422)
Tolectin

>  <Target> (1,422)
Immunology & Inflammation related

>  <Form> (1,422)
free base

>  <CAS> (1,422)
26171-23-3

>  <URL> (1,422)
http://selleckchem.com/products/tolmetin.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,423)
2231

>  <Formula> (1,423)
C18H15Cl2N5O5S3

>  <MolWeight> (1,423)
548.4432

>  <Cat> (1,423)
S4874

>  <Name> (1,423)
Cefazedone

>  <Synonyms> (1,423)
Refosporen, Cefazedonum 

>  <Target> (1,423)
Anti-infection

>  <Form> (1,423)
free base

>  <CAS> (1,423)
56187-47-4

>  <URL> (1,423)
http://selleckchem.com/products/cefazedone.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,424)
2234

>  <Formula> (1,424)
C10H13N5O

>  <MolWeight> (1,424)
219.24312

>  <Cat> (1,424)
S4884

>  <Name> (1,424)
Trans-Zeatin

>  <Synonyms> (1,424)
(E)-Zeatin

>  <Target> (1,424)
Others

>  <CAS> (1,424)
1637-39-4

>  <URL> (1,424)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,425)
2235

>  <Formula> (1,425)
C7H16N4O4S2

>  <MolWeight> (1,425)
284.35634

>  <Cat> (1,425)
S4885

>  <Name> (1,425)
Taurolidine

>  <Synonyms> (1,425)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,425)
Anti-infection

>  <Form> (1,425)
free base

>  <CAS> (1,425)
19388-87-5

>  <URL> (1,425)
http://selleckchem.com/products/taurolidine.html

$$$$
S4938 Cedrol.cdx
csChFnd80/04212015112D

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2244

>  <Formula> (1,426)
C15H26O

>  <MolWeight> (1,426)
222.36634

>  <Cat> (1,426)
S4938

>  <Name> (1,426)
Cedrol

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
P450 (e.g. CYP17)

>  <Form> (1,426)
free base

>  <CAS> (1,426)
77-53-2

>  <URL> (1,426)
http://selleckchem.com/products/cedrol.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,427)
2254

>  <Formula> (1,427)
C10H8O4

>  <MolWeight> (1,427)
192.16812

>  <Cat> (1,427)
S4966

>  <Name> (1,427)
4-Methylesculetin

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Immunology & Inflammation related

>  <Form> (1,427)
free base

>  <CAS> (1,427)
529-84-0

>  <URL> (1,427)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,428)
2256

>  <Formula> (1,428)
C27H31N7OS

>  <MolWeight> (1,428)
501.64634

>  <Cat> (1,428)
S4975

>  <Name> (1,428)
Fimasartan

>  <Synonyms> (1,428)
Kanarb

>  <Target> (1,428)
RAAS

>  <Form> (1,428)
free base

>  <CAS> (1,428)
247257-48-3

>  <URL> (1,428)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04212015112D

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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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    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    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
  3  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 14  2  0  0  0  0
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 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 12  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 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
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 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
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 42 43  2  0  0  0  0
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M  END
>  <Mol_ID> (1,429)
2257

>  <Formula> (1,429)
C34H38N3O7P

>  <MolWeight> (1,429)
631.655181

>  <Cat> (1,429)
S4977

>  <Name> (1,429)
Efonidipine

>  <Synonyms> (1,429)
NZ-105

>  <Target> (1,429)
Calcium Channel

>  <Form> (1,429)
free base

>  <CAS> (1,429)
111011-63-3

>  <URL> (1,429)
http://selleckchem.com/products/efonidipine.html

$$$$
S5019 Indobufen.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    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
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    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.1876    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  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
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
2259

>  <Formula> (1,430)
C18H17NO3

>  <MolWeight> (1,430)
295.33248

>  <Cat> (1,430)
S5019

>  <Name> (1,430)
Indobufen

>  <Synonyms> (1,430)
Ibustrin, K 3920

>  <Target> (1,430)
Others

>  <Form> (1,430)
free base

>  <CAS> (1,430)
63610-08-2

>  <URL> (1,430)
http://selleckchem.com/products/indobufen.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/04212015112D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
2263

>  <Formula> (1,431)
C25H36Cl2N2O3

>  <MolWeight> (1,431)
483.47094

>  <Cat> (1,431)
S5020

>  <Name> (1,431)
Tilorone dihydrochloride

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Anti-infection

>  <Form> (1,431)
dihydrochloride 

>  <CAS> (1,431)
27591-69-1

>  <URL> (1,431)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    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 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> (1,432)
2266

>  <Formula> (1,432)
C15H12O2

>  <MolWeight> (1,432)
224.25458

>  <Cat> (1,432)
S4937

>  <Name> (1,432)
4'-Hydroxychalcone

>  <Synonyms> (1,432)
P-Cinnamoylphenol

>  <Target> (1,432)
Others

>  <Form> (1,432)
free base

>  <CAS> (1,432)
2657-25-2

>  <URL> (1,432)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/04212015112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  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
M  END
>  <Mol_ID> (1,433)
2269

>  <Formula> (1,433)
C6H8O2

>  <MolWeight> (1,433)
112.12652

>  <Cat> (1,433)
S4983

>  <Name> (1,433)
Sorbic acid

>  <Synonyms> (1,433)
2,4-Hexadienoic acid

>  <Target> (1,433)
Others

>  <Form> (1,433)
free base

>  <CAS> (1,433)
110-44-1

>  <URL> (1,433)
http://selleckchem.com/products/sorbic-acid.html

$$$$
Sodium valproate.cdx
csChFnd80/04212015112D

 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> (1,434)
2271

>  <Formula> (1,434)
C8H15NaO2

>  <MolWeight> (1,434)
166.19327

>  <Cat> (1,434)
S1168

>  <Name> (1,434)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,434)
N/A 

>  <Target> (1,434)
GABA Receptor, HDAC

>  <CAS> (1,434)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,434)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/04212015112D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,435)
2274

>  <Formula> (1,435)
C47H80O18

>  <MolWeight> (1,435)
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>  <Cat> (1,435)
S3785

>  <Name> (1,435)
Notoginsenoside R1

>  <Synonyms> (1,435)
Sanchinoside R1

>  <Target> (1,435)
Others

>  <Form> (1,435)
free base

>  <CAS> (1,435)
80418-24-2

>  <URL> (1,435)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3970 Vindoline.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,436)
2278

>  <Formula> (1,436)
C25H32N2O6

>  <MolWeight> (1,436)
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>  <Cat> (1,436)
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>  <Name> (1,436)
Vindoline

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Microtubule Associated

>  <Form> (1,436)
free base

>  <CAS> (1,436)
2182-14-1

>  <URL> (1,436)
http://selleckchem.com/products/vindoline.html

$$$$
S3971 Fusidine.cdx
csChFnd80/04212015112D

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 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
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 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,437)
2279

>  <Formula> (1,437)
C31H48O6

>  <MolWeight> (1,437)
516.70922

>  <Cat> (1,437)
S3971

>  <Name> (1,437)
Fusidine

>  <Synonyms> (1,437)
Fusidic Acid

>  <Target> (1,437)
Anti-infection

>  <Form> (1,437)
free base

>  <CAS> (1,437)
1859240

>  <URL> (1,437)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/04212015112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    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
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   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 19 15  1  0  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
2280

>  <Formula> (1,438)
C18H33ClN2O5S

>  <MolWeight> (1,438)
424.98302

>  <Cat> (1,438)
S2830

>  <Name> (1,438)
Clindamycin

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Others

>  <CAS> (1,438)
18323-44-9

>  <URL> (1,438)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04212015112D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    3.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6944    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    5.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.4472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
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 10 14  1  6  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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 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,439)
2281

>  <Formula> (1,439)
C18H34Cl2N2O5S

>  <MolWeight> (1,439)
461.44396

>  <Cat> (1,439)
S2457

>  <Name> (1,439)
Clindamycin HCl 

>  <Target> (1,439)
50S ribosomal 

>  <Form> (1,439)
hydrochloride

>  <CAS> (1,439)
21462-39-5 

>  <URL> (1,439)
http://www.selleckchem.com/products/Clindamycin-

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/04212015112D

 45 45  0  0  0  0  0  0  0  0999 V2000
   20.5777    5.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5777    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    3.7771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0026    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0026    5.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2150    2.3771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2150    3.7771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4275    1.6771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4275    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8481    4.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1271    3.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0639    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3639    6.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9945    5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    7.9722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9313    7.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    8.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4172    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3188    7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8863    8.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7989    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9464    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 19 15  1  0  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 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
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
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 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
2282

>  <Formula> (1,440)
C34H64Cl2N2O6S

>  <MolWeight> (1,440)
699.85276

>  <Cat> (1,440)
S2596

>  <Name> (1,440)
Clindamycin palmitate HCl

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
Others

>  <Form> (1,440)
hydrochloride

>  <CAS> (1,440)
25507-04-4 

>  <URL> (1,440)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
GW 5074.cdx
csChFnd80/04212015112D

 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
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 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> (1,441)
2283

>  <Formula> (1,441)
C15H8Br2INO2

>  <MolWeight> (1,441)
520.94199

>  <Cat> (1,441)
S2872

>  <Name> (1,441)
GW5074

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Raf

>  <Form> (1,441)
free base

>  <CAS> (1,441)
220904-83-6

>  <URL> (1,441)
http://selleckchem.com/products/gw5074.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,442)
2287

>  <Formula> (1,442)
C29H36O15

>  <MolWeight> (1,442)
624.58714

>  <Cat> (1,442)
S2323

>  <Name> (1,442)
Methyl-Hesperidin

>  <Form> (1,442)
free base

>  <CAS> (1,442)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,443)
2288

>  <Formula> (1,443)
C19H19ClN6O4S3

>  <MolWeight> (1,443)
527.03996

>  <Cat> (1,443)
S1154

>  <Name> (1,443)
SNS-314 Mesylate

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Aurora Kinase

>  <Form> (1,443)
Mesylate

>  <CAS> (1,443)
1146618-41-8

>  <URL> (1,443)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Propranolol HCl.cdx
csChFnd80/04212015112D

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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,444)
2290

>  <Formula> (1,444)
C16H22ClNO2

>  <MolWeight> (1,444)
295.80438

>  <Cat> (1,444)
S4076

>  <Name> (1,444)
Propranolol HCl

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Adrenergic Receptor

>  <Form> (1,444)
Hydrochloride

>  <CAS> (1,444)
318-98-9

>  <URL> (1,444)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,445)
2291

>  <Formula> (1,445)
C15H14O6

>  <MolWeight> (1,445)
290.26806

>  <Cat> (1,445)
S4722

>  <Name> (1,445)
(+)-Catechin

>  <Synonyms> (1,445)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,445)
Others

>  <Form> (1,445)
Free Base

>  <CAS> (1,445)
154-23-4

>  <URL> (1,445)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,446)
2292

>  <Formula> (1,446)
C21H18O12

>  <MolWeight> (1,446)
462.36042

>  <Cat> (1,446)
S3810

>  <Name> (1,446)
Scutellarin

>  <Synonyms> (1,446)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,446)
Others

>  <Form> (1,446)
free base

>  <CAS> (1,446)
27740-01-8

>  <URL> (1,446)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,447)
2293

>  <Formula> (1,447)
C24H25ClFN5O3

>  <MolWeight> (1,447)
485.9384032

>  <Cat> (1,447)
S1019

>  <Name> (1,447)
CI-1033 (Canertinib)

>  <Synonyms> (1,447)
PD-183805 

>  <Target> (1,447)
EGFR, HER2

>  <Form> (1,447)
Free Base

>  <CAS> (1,447)
267243-28-7

>  <URL> (1,447)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,448)
2295

>  <Formula> (1,448)
C31H42N6O4

>  <MolWeight> (1,448)
562.70298

>  <Cat> (1,448)
S1043

>  <Name> (1,448)
Tandutinib (MLN518)

>  <Synonyms> (1,448)
CT53518

>  <Target> (1,448)
Flt

>  <Form> (1,448)
Free Base

>  <CAS> (1,448)
387867-13-2

>  <URL> (1,448)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/04212015112D

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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
2296

>  <Formula> (1,449)
C22H24BrFN4O2

>  <MolWeight> (1,449)
475.3539632

>  <Cat> (1,449)
S1046

>  <Name> (1,449)
Vandetanib (ZD6474)

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
VEGFR

>  <Form> (1,449)
Free Base

>  <CAS> (1,449)
443913-73-3

>  <URL> (1,449)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/04212015112D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    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
    3.6373    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
2300

>  <Formula> (1,450)
C21H46NO4P

>  <MolWeight> (1,450)
407.568001

>  <Cat> (1,450)
S3056

>  <Name> (1,450)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
Akt

>  <Form> (1,450)
Free Base

>  <CAS> (1,450)
58066-85-6

>  <URL> (1,450)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/04212015112D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
2301

>  <Formula> (1,451)
C7H16ClN5O4

>  <MolWeight> (1,451)
269.68604

>  <Cat> (1,451)
S2877

>  <Name> (1,451)
L-NAME HCl

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
NOS

>  <Form> (1,451)
Hydrochloride

>  <CAS> (1,451)
51298-62-5

>  <URL> (1,451)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,452)
2302

>  <Formula> (1,452)
C13H19Br2ClN2O

>  <MolWeight> (1,452)
414.56376

>  <Cat> (1,452)
S3064

>  <Name> (1,452)
Ambroxol HCl

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
Sodium Channel

>  <Form> (1,452)
Hydrochloride

>  <CAS> (1,452)
23828-92-4

>  <URL> (1,452)
http://www.selleckchem.com/products/ambroxol-hcl.html

$$$$
Hygromycin B.cdx
csChFnd80/04212015112D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 12 11  1  1  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 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 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
2304

>  <Formula> (1,453)
C20H37N3O13

>  <MolWeight> (1,453)
527.52008

>  <Cat> (1,453)
S2908

>  <Name> (1,453)
Hygromycin B

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Antifection

>  <Form> (1,453)
Free Base

>  <CAS> (1,453)
31282-04-9

>  <URL> (1,453)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
NU7026.cdx
csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,454)
2305

>  <Formula> (1,454)
C17H15NO3

>  <MolWeight> (1,454)
281.3059

>  <Cat> (1,454)
S2893

>  <Name> (1,454)
NU7026

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
DNA-PK

>  <Form> (1,454)
Free Base

>  <CAS> (1,454)
154447-35-5

>  <URL> (1,454)
http://www.selleckchem.com/products/nu7026.html

$$$$
G-418 sulphate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,455)
2307

>  <Formula> (1,455)
C20H44N4O18S2

>  <MolWeight> (1,455)
692.70936

>  <Cat> (1,455)
S3028

>  <Name> (1,455)
Geneticin (G418 Sulfate)

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Antifection

>  <Form> (1,455)
Disulfate

>  <CAS> (1,455)
108321-42-2

>  <URL> (1,455)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,456)
2308

>  <Formula> (1,456)
C27H29N3O2

>  <MolWeight> (1,456)
427.53806

>  <Cat> (1,456)
S2920

>  <Name> (1,456)
Mozavaptan

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Others

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
137975-06-5

>  <URL> (1,456)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,457)
2312

>  <Formula> (1,457)
C21H31N3O5

>  <MolWeight> (1,457)
405.48794

>  <Cat> (1,457)
S2076

>  <Name> (1,457)
Lisinopril (Zestril)

>  <Synonyms> (1,457)
Prinivil

>  <Target> (1,457)
RAAS

>  <Form> (1,457)
Free Base

>  <CAS> (1,457)
83915-83-7

>  <URL> (1,457)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/04212015112D

 40 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,458)
2313

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S2095

>  <Name> (1,458)
Fosinopril sodium (Monopril)

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
RAAS

>  <Form> (1,458)
Sodium Salt

>  <CAS> (1,458)
88889-14-9

>  <URL> (1,458)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,459)
2314

>  <Formula> (1,459)
C22H26N2O2

>  <MolWeight> (1,459)
350.45404

>  <Cat> (1,459)
S2110

>  <Name> (1,459)
Vinpocetine (Cavinton)

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Sodium Channel

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
42971-09-5

>  <URL> (1,459)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,460)
2315

>  <Formula> (1,460)
C6H6Cl2N2O4S2

>  <MolWeight> (1,460)
305.15884

>  <Cat> (1,460)
S2177

>  <Name> (1,460)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (1,460)
Diclofenamide

>  <Target> (1,460)
Others

>  <Form> (1,460)
Free Base

>  <CAS> (1,460)
120-97-8

>  <URL> (1,460)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,461)
2319

>  <Formula> (1,461)
C12H20N4O7

>  <MolWeight> (1,461)
332.3098

>  <Cat> (1,461)
S3007

>  <Name> (1,461)
Zanamivir (Relenza)

>  <Synonyms> (1,461)
139110-80-8

>  <Target> (1,461)
Antifection

>  <Form> (1,461)
Free Base

>  <CAS> (1,461)
139110-80-8

>  <URL> (1,461)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,462)
2320

>  <Formula> (1,462)
C11H6F3NO2S

>  <MolWeight> (1,462)
273.2310496

>  <Cat> (1,462)
S8005

>  <Name> (1,462)
SMI-4a

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Pim

>  <Form> (1,462)
Free Base

>  <CAS> (1,462)
438190-29-5

>  <URL> (1,462)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/04212015112D

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2321

>  <Formula> (1,463)
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368.40964

>  <Cat> (1,463)
S8007

>  <Name> (1,463)
VE-821

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
ATM/ATR

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
1232410-49-9

>  <URL> (1,463)
http://www.selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/04212015112D

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2323

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C12H22N6O6

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346.33968

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S8008

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RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (1,464)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,464)
Integrase

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
99896-85-2

>  <URL> (1,464)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/04212015112D

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2324

>  <Formula> (1,465)
C22H22F3N3O3

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433.4235896

>  <Cat> (1,465)
S8002

>  <Name> (1,465)
GSK2636771

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
PI3K

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
1372540-25-4

>  <URL> (1,465)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
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2325

>  <Formula> (1,466)
C24H27N5O3

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>  <Cat> (1,466)
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>  <Name> (1,466)
ACY-1215

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
HDAC

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
1316214-52-4

>  <URL> (1,466)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
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csChFnd80/04212015112D

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>  <Name> (1,467)
PQ 401

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
IGF-1R

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
196868-63-0

>  <URL> (1,467)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/04212015112D

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369.48052

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Tenovin-1

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
p53

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
380315-80-0

>  <URL> (1,468)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (1,469)
2329

>  <Formula> (1,469)
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>  <Name> (1,469)
CEP-32496

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Raf

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
1188910-76-0

>  <URL> (1,469)
http://www.selleckchem.com/products/cep-32496.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,470)
2330

>  <Formula> (1,470)
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>  <Cat> (1,470)
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>  <Name> (1,470)
CP-945598 HCl

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Cannabinoid Receptor

>  <Form> (1,470)
Hydrochloride

>  <CAS> (1,470)
686347-12-6

>  <URL> (1,470)
http://www.selleckchem.com/products/cp-945598-hcl.html

$$$$
GW 9508.cdx
csChFnd80/04212015112D

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>  <Target> (1,471)
GPR

>  <Form> (1,471)
Free Base

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885101-89-3

>  <URL> (1,471)
http://www.selleckchem.com/products/gw9508.html

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Potassium Channel

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>  <CAS> (1,472)
1260141-27-2

>  <URL> (1,472)
http://www.selleckchem.com/products/tak-438.html

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ALK

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Free Base

>  <CAS> (1,473)
1197958-12-5

>  <URL> (1,473)
http://www.selleckchem.com/products/ap26113.html

$$$$
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csChFnd80/04212015112D

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960203-27-4

>  <URL> (1,474)
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1143532-39-1

>  <URL> (1,475)
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FLT3

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Free Base

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301305-73-7

>  <URL> (1,477)
http://www.selleckchem.com/products/tcs-359.html

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110078-46-1

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HCl

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M  END
>  <Mol_ID> (1,480)
2342

>  <Formula> (1,480)
C10H7KN6O

>  <MolWeight> (1,480)
266.30048

>  <Cat> (1,480)
S4008

>  <Name> (1,480)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,480)
TWT-8152

>  <Target> (1,480)
Histamine Receptor

>  <Form> (1,480)
Potassium

>  <CAS> (1,480)
100299-08-9

>  <URL> (1,480)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,481)
2343

>  <Formula> (1,481)
FNa2O3P

>  <MolWeight> (1,481)
143.9499042

>  <Cat> (1,481)
S4013

>  <Name> (1,481)
Sodium Monofluorophosphate

>  <Synonyms> (1,481)
Sodium Fluorophosphate

>  <Target> (1,481)
Others
phosphatase

>  <Form> (1,481)
Disodium salt

>  <CAS> (1,481)
10163-15-2

>  <URL> (1,481)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,482)
2344

>  <Formula> (1,482)
C22H17ClN6O

>  <MolWeight> (1,482)
416.86298

>  <Cat> (1,482)
S7028

>  <Name> (1,482)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
PI3K

>  <Form> (1,482)
Free Base

>  <CAS> (1,482)
1201438-56-3

>  <URL> (1,482)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,483)
2345

>  <Formula> (1,483)
C17H13NO3

>  <MolWeight> (1,483)
279.29002

>  <Cat> (1,483)
S8038

>  <Name> (1,483)
UPF 1069

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
PARP

>  <Form> (1,483)
Free Base

>  <CAS> (1,483)
1048371-03-4

>  <URL> (1,483)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,484)
2346

>  <Formula> (1,484)
C13H13N3OS

>  <MolWeight> (1,484)
259.32682

>  <Cat> (1,484)
S8037

>  <Name> (1,484)
Necrostatin-1

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
TNF-alpha

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
4311-88-0

>  <URL> (1,484)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/04212015112D

 29 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,485)
2347

>  <Formula> (1,485)
C20H17NO6

>  <MolWeight> (1,485)
367.35208

>  <Cat> (1,485)
S7071

>  <Name> (1,485)
(+)-Bicuculline

>  <Synonyms> (1,485)
D-Bicuculline

>  <Target> (1,485)
GABA Receptor

>  <Form> (1,485)
Free Base

>  <CAS> (1,485)
485-49-4

>  <URL> (1,485)
http://www.selleckchem.com/products/bicuculline.html

$$$$
ABT-199.cdx
csChFnd80/04212015112D

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>  <Formula> (1,486)
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>  <MolWeight> (1,486)
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>  <Name> (1,486)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
Bcl-2

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
1257044-40-8

>  <URL> (1,486)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,487)
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>  <Formula> (1,487)
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>  <MolWeight> (1,487)
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>  <Cat> (1,487)
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>  <Name> (1,487)
Birinapant (TL32711)

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Caspase

>  <Form> (1,487)
Free Base

>  <CAS> (1,487)
1260251-31-7

>  <URL> (1,487)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/04212015112D

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IWR-1

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Wnt/beta-catenin

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Free Base

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1127442-82-3

>  <URL> (1,488)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04212015112D

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Oprozomib (ONX 0912)

>  <Synonyms> (1,489)
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>  <Target> (1,489)
Proteasome

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
935888-69-0

>  <URL> (1,489)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/04212015112D

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>  <Formula> (1,490)
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>  <MolWeight> (1,490)
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CFTR

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Free Base

>  <CAS> (1,490)
1152311-62-0

>  <URL> (1,490)
http://www.selleckchem.com/products/vx-661.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/04212015112D

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>  <Formula> (1,491)
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N/A

>  <Target> (1,491)
SGLT

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Free Base

>  <CAS> (1,491)
864070-44-0

>  <URL> (1,491)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
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1268524-70-4

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N/A

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Histone Demethylase

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1373423-53-0(free base)

>  <URL> (1,493)
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STAT

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Free Base

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19983-44-9

>  <URL> (1,494)
http://www.selleckchem.com/products/stattic.html

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    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    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  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 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
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 11 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,496)
2360

>  <Formula> (1,496)
C14H14ClN3O2S

>  <MolWeight> (1,496)
323.79786

>  <Cat> (1,496)
S8029

>  <Name> (1,496)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
PPAR

>  <Form> (1,496)
Free Base

>  <CAS> (1,496)
50892-23-4

>  <URL> (1,496)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/04212015112D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
2361

>  <Formula> (1,497)
C12H30Br2N2

>  <MolWeight> (1,497)
362.188

>  <Cat> (1,497)
S4069

>  <Name> (1,497)
Hexamethonium Dibromide

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
AChR

>  <Form> (1,497)
Dibromide

>  <CAS> (1,497)
55-97-0

>  <URL> (1,497)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   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 N   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
    2.4207    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8976    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
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   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
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    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
  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
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
2362

>  <Formula> (1,498)
C20H22N4O3

>  <MolWeight> (1,498)
366.41368

>  <Cat> (1,498)
S8042

>  <Name> (1,498)
GW2580

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
CSF-1R

>  <Form> (1,498)
Free Base

>  <CAS> (1,498)
870483-87-7

>  <URL> (1,498)
http://www.selleckchem.com/products/gw2580.html

$$$$
Flavoxate HCL.cdx
csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  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
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 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,499)
2363

>  <Formula> (1,499)
C24H26ClNO4

>  <MolWeight> (1,499)
427.92054

>  <Cat> (1,499)
S4027

>  <Name> (1,499)
Flavoxate HCl

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
AChR

>  <Form> (1,499)
hydrochloride

>  <CAS> (1,499)
3717-88-2

>  <URL> (1,499)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Butein.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
2364

>  <Formula> (1,500)
C15H12O5

>  <MolWeight> (1,500)
272.25278

>  <Cat> (1,500)
S8036

>  <Name> (1,500)
Butein

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
EGFR

>  <Form> (1,500)
Free Base

>  <CAS> (1,500)
487-52-5

>  <URL> (1,500)
https://www.selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/04212015112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
2365

>  <Formula> (1,501)
C6H15N2O2+

>  <MolWeight> (1,501)
147.1955

>  <Cat> (1,501)
S4130

>  <Name> (1,501)
Mildronate

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Hydroxylase

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
76144-81-5

>  <URL> (1,501)
https://www.selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/04212015112D

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>  <Name> (1,502)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,502)
Suxamethonium Chloride Dihydrate

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AChR

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Chloride

>  <CAS> (1,502)
6101-15-1

>  <URL> (1,502)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
AMG-517.cdx
csChFnd80/04212015112D

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>  <Formula> (1,503)
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>  <Name> (1,503)
AMG-517

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
TRPV

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
659730-32-2

>  <URL> (1,503)
https://www.selleckchem.com/products/amg-517.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/04212015112D

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>  <Formula> (1,504)
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>  <Name> (1,504)
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ACT-064992

>  <Target> (1,504)
Endothelin Receptor

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
441798-33-0

>  <URL> (1,504)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/04212015112D

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Zebularine

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N/A

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DNA Methyltransferase

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Free Base

>  <CAS> (1,505)
654065

>  <URL> (1,505)
https://www.selleckchem.com/products/zebularine.html

$$$$
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PPAR

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Free Base

>  <CAS> (1,506)
188591-46-0

>  <URL> (1,506)
https://www.selleckchem.com/products/gsk3787.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/04212015112D

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C18H16N2O2

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S7099

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(-)-Blebbistatin

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N/A

>  <Target> (1,507)
ATPase

>  <Form> (1,507)
Free Base

>  <CAS> (1,507)
856925-71-8

>  <URL> (1,507)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
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GDC-0349

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RG7603

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mTOR

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Free Base

>  <CAS> (1,508)
1207360-89-1

>  <URL> (1,508)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
csChFnd80/04212015112D

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PARP

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Free Base

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1174043-16-3

>  <URL> (1,509)
https://www.selleckchem.com/products/azd2461.html

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Embelin.cdx
csChFnd80/04212015112D

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>  <Formula> (1,510)
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IAP

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Free Base

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550-24-3

>  <URL> (1,510)
https://www.selleckchem.com/products/embelin.html

$$$$
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 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
  1 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
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
2380

>  <Formula> (1,515)
C22H24ClN3O4

>  <MolWeight> (1,515)
429.89666

>  <Cat> (1,515)
S1023

>  <Name> (1,515)
Erlotinib(OSI-744)

>  <Synonyms> (1,515)
(CP358774, NSC 718781) HCl

>  <Target> (1,515)
EGFR

>  <Form> (1,515)
Hydrochloride

>  <CAS> (1,515)
183319-69-9

>  <URL> (1,515)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

csChFnd80/04212015112D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
2381

>  <Formula> (1,516)
C20H19N5Na2O6

>  <MolWeight> (1,516)
471.3743

>  <Cat> (1,516)
S1135

>  <Name> (1,516)
Pemetrexed

>  <Synonyms> (1,516)
LY-231514

>  <Target> (1,516)
DHFR, DNA/RNA Synthesis

>  <Form> (1,516)
Disodium salt

>  <CAS> (1,516)
150399-23-8

>  <URL> (1,516)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,517)
2382

>  <Formula> (1,517)
C9H12ClF2N3O4

>  <MolWeight> (1,517)
299.6590864

>  <Cat> (1,517)
S1149

>  <Name> (1,517)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,517)
Gemzar

>  <Target> (1,517)
DNA/RNA Synthesis

>  <Form> (1,517)
Hydrochloride

>  <CAS> (1,517)
122111-03-9

>  <URL> (1,517)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,518)
2383

>  <Formula> (1,518)
C16H15BrClN5O4S

>  <MolWeight> (1,518)
488.7434

>  <Cat> (1,518)
S1205

>  <Name> (1,518)
PIK-75 

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
PI3K, DNA-PK

>  <Form> (1,518)
Hydrochloride

>  <CAS> (1,518)
372196-77-5

>  <URL> (1,518)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Carboplatin.cdx
csChFnd80/04212015112D

 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
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
2386

>  <Formula> (1,519)
C6H12N2O4Pt

>  <MolWeight> (1,519)
371.24848

>  <Cat> (1,519)
S1215

>  <Name> (1,519)
Carboplatin

>  <Synonyms> (1,519)
Paraplatin

>  <Target> (1,519)
DNA/RNA Synthesis

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
41575-94-4

>  <URL> (1,519)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
S1037.cdx
csChFnd80/04212015112D

 31 31  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2388

>  <Formula> (1,520)
C25H52NO4P

>  <MolWeight> (1,520)
461.658441

>  <Cat> (1,520)
S1037

>  <Name> (1,520)
Perifosine (KRX-0401)

>  <Synonyms> (1,520)
NSC639966

>  <Target> (1,520)
Akt

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
157716-52-4

>  <URL> (1,520)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/04212015112D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  3 18  1  6  0  0  0
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M  END
>  <Mol_ID> (1,521)
2389

>  <Formula> (1,521)
C20H16N2O4

>  <MolWeight> (1,521)
348.35204

>  <Cat> (1,521)
S1288

>  <Name> (1,521)
Camptothecin

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
Topoisomerase

>  <Form> (1,521)
Free Base

>  <CAS> (1,521)
2114454

>  <URL> (1,521)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Irsogladine.cdx
csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.6879    0.0000 Cl  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
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  3  8  1  0  0  0  0
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 13 14  2  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
2392

>  <Formula> (1,522)
C9H7Cl2N5

>  <MolWeight> (1,522)
256.09138

>  <Cat> (1,522)
S1929

>  <Name> (1,522)
Irsogladine

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
AChR,PDE

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
57381-26-7

>  <URL> (1,522)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Ellagic acid.cdx
csChFnd80/04212015112D

 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
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  6  1  1  0  0  0  0
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  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2395

>  <Formula> (1,523)
C14H6O8

>  <MolWeight> (1,523)
302.19264

>  <Cat> (1,523)
S1327

>  <Name> (1,523)
Ellagic acid

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
Topoisomerases

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
476-66-4

>  <URL> (1,523)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7 10  1  0  0  0  0
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 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
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 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2397

>  <Formula> (1,524)
C17H22BrNO3

>  <MolWeight> (1,524)
368.26548

>  <Cat> (1,524)
S1339

>  <Name> (1,524)
Galanthamine hydrobromide

>  <Synonyms> (1,524)
Reminyl

>  <Target> (1,524)
AChR
mAChRs

>  <Form> (1,524)
Hydrobromide

>  <CAS> (1,524)
19453

>  <URL> (1,524)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    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
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  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 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  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2398

>  <Formula> (1,525)
C18H25ClN4O

>  <MolWeight> (1,525)
348.8703

>  <Cat> (1,525)
S1345

>  <Name> (1,525)
Granisetron HCl

>  <Synonyms> (1,525)
Kytril

>  <Target> (1,525)
5-HT Receptor

>  <Form> (1,525)
Hydrochloride

>  <CAS> (1,525)
107007-99-8

>  <URL> (1,525)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  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  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2399

>  <Formula> (1,526)
C26H28Cl2N4O4

>  <MolWeight> (1,526)
531.43092

>  <Cat> (1,526)
S1353

>  <Name> (1,526)
Ketoconazole

>  <Synonyms> (1,526)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,526)
P450

>  <Form> (1,526)
Free Base

>  <CAS> (1,526)
65277-42-1

>  <URL> (1,526)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 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  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2400

>  <Formula> (1,527)
C18H11N3O2S

>  <MolWeight> (1,527)
333.36384

>  <Cat> (1,527)
S1360

>  <Name> (1,527)
GSK1059615

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
PI3K, mTOR

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
958852-01-2

>  <URL> (1,527)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04212015112D

 20 20  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4106    0.2225    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  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2402

>  <Formula> (1,528)
C10H17ClN2O4S3

>  <MolWeight> (1,528)
360.90098

>  <Cat> (1,528)
S1375

>  <Name> (1,528)
Dorzolamide HCL

>  <Synonyms> (1,528)
Trusopt, Cosopt

>  <Target> (1,528)
Carbonic Anhydrase

>  <Form> (1,528)
Hydrochloride

>  <CAS> (1,528)
130693-82-2

>  <URL> (1,528)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2403

>  <Formula> (1,529)
C9H13N3O6

>  <MolWeight> (1,529)
259.21602

>  <Cat> (1,529)
S1384

>  <Name> (1,529)
Mizoribine (Bredinin)

>  <Synonyms> (1,529)
HE 69

>  <Target> (1,529)
DNA/RNA Synthesis

>  <Form> (1,529)
Free Base

>  <CAS> (1,529)
50924-49-7

>  <URL> (1,529)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/04212015112D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,530)
2407

>  <Formula> (1,530)
C17H19FN4O4

>  <MolWeight> (1,530)
362.3555632

>  <Cat> (1,530)
S1464

>  <Name> (1,530)
Marbofloxacin

>  <Synonyms> (1,530)
Marbocyl, Zeniquin

>  <Target> (1,530)
Topoisomerase

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
115550-35-1

>  <URL> (1,530)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,531)
2408

>  <Formula> (1,531)
C26H37FN6O6S2

>  <MolWeight> (1,531)
612.7369832

>  <Cat> (1,531)
S1494

>  <Name> (1,531)
LY2228820

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
p38 MAPK

>  <Form> (1,531)
Dimesylate

>  <CAS> (1,531)
862507-23-1

>  <URL> (1,531)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/04212015112D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,532)
2409

>  <Formula> (1,532)
C23H43N3O5

>  <MolWeight> (1,532)
441.60462

>  <Cat> (1,532)
S1506

>  <Name> (1,532)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,532)
Perindopril, Coversyl

>  <Target> (1,532)
RAAS

>  <Form> (1,532)
t-Butylamine

>  <CAS> (1,532)
107133-36-8

>  <URL> (1,532)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,533)
2410

>  <Formula> (1,533)
C25H28N6O

>  <MolWeight> (1,533)
428.52942

>  <Cat> (1,533)
S1507

>  <Name> (1,533)
Irbesartan (Avapro)

>  <Synonyms> (1,533)
BMS-186295, SR-47436                                                                          

>  <Target> (1,533)
RAAS

>  <Form> (1,533)
Free Base

>  <CAS> (1,533)
138402-11-6

>  <URL> (1,533)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
Cidofovir .cdx
csChFnd80/04212015112D

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  1  2  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,534)
2412

>  <Formula> (1,534)
C8H14N3O6P

>  <MolWeight> (1,534)
279.187021

>  <Cat> (1,534)
S1516

>  <Name> (1,534)
Cidofovir (Vistide)

>  <Synonyms> (1,534)
Vistide

>  <Target> (1,534)
Others

>  <Form> (1,534)
Free Base

>  <CAS> (1,534)
113852-37-2

>  <URL> (1,534)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/04212015112D

 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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 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> (1,535)
2413

>  <Formula> (1,535)
C19H32N2O4

>  <MolWeight> (1,535)
352.46838

>  <Cat> (1,535)
S1518

>  <Name> (1,535)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,535)
NeoProfen

>  <Target> (1,535)
COX

>  <Form> (1,535)
Lysine

>  <CAS> (1,535)
57469-77-9

>  <URL> (1,535)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,536)
2414

>  <Formula> (1,536)
C23H25ClN8OS

>  <MolWeight> (1,536)
497.0156

>  <Cat> (1,536)
S1519

>  <Name> (1,536)
CCT129202

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Aurora Kinase

>  <Form> (1,536)
Free Base

>  <CAS> (1,536)
942947-93-5

>  <URL> (1,536)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,537)
2415

>  <Formula> (1,537)
C16H22ClN3

>  <MolWeight> (1,537)
291.81898

>  <Cat> (1,537)
S3146

>  <Name> (1,537)
Tripelennamine HCl

>  <Synonyms> (1,537)
N/A 

>  <Target> (1,537)
Histamine Receptor

>  <Form> (1,537)
HCl

>  <CAS> (1,537)
154-69-8

>  <URL> (1,537)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$

csChFnd80/04212015112D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,538)
2416

>  <Formula> (1,538)
C28H38N12O6S

>  <MolWeight> (1,538)
670.74312

>  <Cat> (1,538)
S3165

>  <Name> (1,538)
Abacavir sulfate

>  <Synonyms> (1,538)
N/A 

>  <Target> (1,538)
Reverse Transcriptase

>  <Form> (1,538)
Sulfate

>  <CAS> (1,538)
188062-50-2

>  <URL> (1,538)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/04212015112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,539)
2418

>  <Formula> (1,539)
C23H27FN4O2

>  <MolWeight> (1,539)
410.4844832

>  <Cat> (1,539)
S1615

>  <Name> (1,539)
Risperidone (Risperdal)

>  <Synonyms> (1,539)
R 64 766, Risperdal

>  <Target> (1,539)
5-HT Receptor

>  <Form> (1,539)
Free Base

>  <CAS> (1,539)
106266-06-2

>  <URL> (1,539)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$

csChFnd80/04212015112D

 18 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,540)
2419

>  <Formula> (1,540)
C4H18NNaO10P2

>  <MolWeight> (1,540)
325.123712

>  <Cat> (1,540)
S1624

>  <Name> (1,540)
Alendronate sodium trihydrate

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
Others

>  <Form> (1,540)
Sodium Salt

>  <CAS> (1,540)
121268-17-5

>  <URL> (1,540)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/04212015112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,541)
2421

>  <Formula> (1,541)
C10H13NO4

>  <MolWeight> (1,541)
211.21452

>  <Cat> (1,541)
S1642

>  <Name> (1,541)
Methyldopa (Aldomet)

>  <Synonyms> (1,541)
Aldoril 

>  <Target> (1,541)
Others

>  <Form> (1,541)
Free Base

>  <CAS> (1,541)
555-30-6

>  <URL> (1,541)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,542)
2422

>  <Formula> (1,542)
C9H13N3O5

>  <MolWeight> (1,542)
243.21662

>  <Cat> (1,542)
S1648

>  <Name> (1,542)
Cytarabine

>  <Synonyms> (1,542)
N/A 

>  <Target> (1,542)
Others

>  <Form> (1,542)
Free Base

>  <CAS> (1,542)
147-94-4

>  <URL> (1,542)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/04212015112D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    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  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
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,543)
2424

>  <Formula> (1,543)
C24H30O6

>  <MolWeight> (1,543)
414.4914

>  <Cat> (1,543)
S1707

>  <Name> (1,543)
Eplerenone

>  <Synonyms> (1,543)
Inspra

>  <Target> (1,543)
Glucocorticoid Receptor

>  <Form> (1,543)
Free Base

>  <CAS> (1,543)
107724-20-9

>  <URL> (1,543)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Sodium butyrate.cdx
csChFnd80/04212015112D

  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> (1,544)
2429

>  <Formula> (1,544)
C4H7NaO2

>  <MolWeight> (1,544)
110.08695

>  <Cat> (1,544)
S1999

>  <Name> (1,544)
Sodium butyrate

>  <Synonyms> (1,544)
Butyric acid sodium salt

>  <Target> (1,544)
HDAC

>  <Form> (1,544)
Sodium Salt

>  <CAS> (1,544)
156-54-7

>  <URL> (1,544)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/04212015112D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2430

>  <Formula> (1,545)
Na3O4V

>  <MolWeight> (1,545)
183.90841

>  <Cat> (1,545)
S2000

>  <Name> (1,545)
Sodium orthovanadate

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
ATPase

>  <Form> (1,545)
Sodium Salt

>  <CAS> (1,545)
13721-39-6

>  <URL> (1,545)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Fudosteine.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  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
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    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
    6.0538    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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
M  END
>  <Mol_ID> (1,546)
2433

>  <Formula> (1,546)
C6H13NO3S

>  <MolWeight> (1,546)
179.23732

>  <Cat> (1,546)
S2129

>  <Name> (1,546)
Fudosteine

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Others

>  <Form> (1,546)
Free Base

>  <CAS> (1,546)
13189-98-5

>  <URL> (1,546)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
R 788.cdx
csChFnd80/04212015112D

 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> (1,547)
2437

>  <Formula> (1,547)
C23H24FN6Na2O9P

>  <MolWeight> (1,547)
624.4231642

>  <Cat> (1,547)
S2206

>  <Name> (1,547)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,547)
N/A 

>  <Target> (1,547)
Syk

>  <Form> (1,547)
Sodium Salt

>  <CAS> (1,547)
1025687-58-4

>  <URL> (1,547)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    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
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  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
  3  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
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 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  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2438

>  <Formula> (1,548)
C15H18N2O

>  <MolWeight> (1,548)
242.31622

>  <Cat> (1,548)
S2251

>  <Name> (1,548)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
AChR & GluR

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
102518-79-6

>  <URL> (1,548)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
2440

>  <Formula> (1,549)
C24H30ClNO3

>  <MolWeight> (1,549)
415.9529

>  <Cat> (1,549)
S2462

>  <Name> (1,549)
Donepezil HCl (Aricept)

>  <Synonyms> (1,549)
N/A 

>  <Target> (1,549)
AChR

>  <Form> (1,549)
Hydrochloride

>  <CAS> (1,549)
120011-70-3

>  <URL> (1,549)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/04212015112D

 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
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 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
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  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 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
2441

>  <Formula> (1,550)
C35H38Cl2N8O4

>  <MolWeight> (1,550)
705.63342

>  <Cat> (1,550)
S2476

>  <Name> (1,550)
Itraconazole (Sporanox)

>  <Synonyms> (1,550)
Sporanox

>  <Target> (1,550)
P450 (e.g. CYP17)

>  <Form> (1,550)
Free Base

>  <CAS> (1,550)
84625-61-6

>  <URL> (1,550)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/04212015112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    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
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2442

>  <Formula> (1,551)
C12H19BrN2O2

>  <MolWeight> (1,551)
303.19546

>  <Cat> (1,551)
S2490

>  <Name> (1,551)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (1,551)
Prostigmin, Vagostigmin

>  <Target> (1,551)
AChR

>  <Form> (1,551)
Bromide

>  <CAS> (1,551)
114-80-7

>  <URL> (1,551)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    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
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
2444

>  <Formula> (1,552)
C22H23ClN2O8

>  <MolWeight> (1,552)
478.87962

>  <Cat> (1,552)
S2527

>  <Name> (1,552)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,552)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,552)
Antifection

>  <Form> (1,552)
Hydrochloride 

>  <CAS> (1,552)
3963-95-9

>  <URL> (1,552)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
untitled.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.8086    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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CFTR

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Free Base

>  <CAS> (1,553)
775304-57-9

>  <URL> (1,553)
http://www.selleckchem.com/products/PTC124.html

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untitled.cdx
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VX-702

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>  <Target> (1,554)
p38 MAPK 

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Free Base

>  <CAS> (1,554)
745833-23-2

>  <URL> (1,554)
http://www.selleckchem.com/products/VX-702.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/04212015112D

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C5H10N2O3

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L-Glutamine

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N/A

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Others

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Free Base

>  <CAS> (1,555)
56-85-9

>  <URL> (1,555)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/04212015112D

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2451

>  <Formula> (1,556)
C22H22FN3O3

>  <MolWeight> (1,556)
395.4267832

>  <Cat> (1,556)
S2232

>  <Name> (1,556)
Ketanserin (Vulketan Gel)

>  <Synonyms> (1,556)
R 41468, Vulketan Gel

>  <Target> (1,556)
5-HT Receptor

>  <Form> (1,556)
Free Base

>  <CAS> (1,556)
74050-98-9

>  <URL> (1,556)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
PK-1587.cdx
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 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
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 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
2454

>  <Formula> (1,557)
C32H41N9O4

>  <MolWeight> (1,557)
615.72584

>  <Cat> (1,557)
S2628

>  <Name> (1,557)
PF-05212384 (PKI-587)

>  <Synonyms> (1,557)
N/A 

>  <Target> (1,557)
mTOR, PI3K

>  <Form> (1,557)
Free Base

>  <CAS> (1,557)
1197160-78-3

>  <URL> (1,557)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/04212015112D

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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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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 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  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,558)
2455

>  <Formula> (1,558)
C26H24F4N6O

>  <MolWeight> (1,558)
512.5019728

>  <Cat> (1,558)
S2157

>  <Name> (1,558)
Taladegib (LY2940680)

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Hedgehog, Smoothened

>  <Form> (1,558)
Free Base

>  <CAS> (1,558)
1258861-20-9

>  <URL> (1,558)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/04212015112D

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    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2457

>  <Formula> (1,559)
C6H13Cl2N7O3

>  <MolWeight> (1,559)
302.11852

>  <Cat> (1,559)
S2560

>  <Name> (1,559)
Amiloride hydrochloride dihydrate

>  <Synonyms> (1,559)
MK-870

>  <Target> (1,559)
Sodium Channel

>  <Form> (1,559)
hydrochloride & dihydrate

>  <CAS> (1,559)
17440-83-4

>  <URL> (1,559)
http://www.selleckchem.com/products/amilorida.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04212015112D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,560)
2458

>  <Formula> (1,560)
C25H19NO3S

>  <MolWeight> (1,560)
413.48826

>  <Cat> (1,560)
S2638

>  <Name> (1,560)
NU7441(KU-57788)

>  <Synonyms> (1,560)
N/A 

>  <Target> (1,560)
DNA-PK, PI3K

>  <Form> (1,560)
Free Base

>  <CAS> (1,560)
503468-95-9 

>  <URL> (1,560)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,561)
2459

>  <Formula> (1,561)
C15H18BrN7

>  <MolWeight> (1,561)
376.25432

>  <Cat> (1,561)
S2735

>  <Name> (1,561)
MK-8776 (SCH 900776)

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
CHK

>  <Form> (1,561)
Free Base

>  <CAS> (1,561)
891494-63-6

>  <URL> (1,561)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    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
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 14  9  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,562)
2462

>  <Formula> (1,562)
C25H29Cl3N2

>  <MolWeight> (1,562)
463.87016

>  <Cat> (1,562)
S1986

>  <Name> (1,562)
Meclizine dihydrochloride

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
Others

>  <Form> (1,562)
Dihydrochloride

>  <CAS> (1,562)
1104-22-9

>  <URL> (1,562)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,563)
2464

>  <Formula> (1,563)
C14H15Cl2NS

>  <MolWeight> (1,563)
300.2466

>  <Cat> (1,563)
S1984

>  <Name> (1,563)
Ticlopidine hydrochloride

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
P2 Receptor

>  <Form> (1,563)
Hydrochloride

>  <CAS> (1,563)
53885-35-1

>  <URL> (1,563)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
  6  7  1  0  0  0  0
  4  8  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  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 17  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,564)
2465

>  <Formula> (1,564)
C19H23Cl2N5O

>  <MolWeight> (1,564)
408.32482

>  <Cat> (1,564)
S2582

>  <Name> (1,564)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,564)
N/A 

>  <Target> (1,564)
5-HT Receptor

>  <Form> (1,564)
Hydrochloride

>  <CAS> (1,564)
25332-39-2 

>  <URL> (1,564)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Epalrestat.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,565)
2467

>  <Formula> (1,565)
C15H13NO3S2

>  <MolWeight> (1,565)
319.39862

>  <Cat> (1,565)
S2035

>  <Name> (1,565)
Epalrestat

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Others

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
82159-09-9

>  <URL> (1,565)
http://www.selleckchem.com/products/epalrestat.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/04212015112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
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  1 21  1  1  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,566)
2472

>  <Formula> (1,566)
C18H34ClN2O8PS

>  <MolWeight> (1,566)
504.962921

>  <Cat> (1,566)
S2048

>  <Name> (1,566)
Clindamycin phosphate

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
Antifection

>  <Form> (1,566)
Free Base

>  <CAS> (1,566)
24729-96-2

>  <URL> (1,566)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,572)
2479

>  <Formula> (1,572)
C25H21N3O

>  <MolWeight> (1,572)
379.45374

>  <Cat> (1,572)
S7037

>  <Name> (1,572)
Wnt-C59 (C59)

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Wnt/beta-catenin

>  <Form> (1,572)
Free Base

>  <CAS> (1,572)
1243243-89-1

>  <URL> (1,572)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$

csChFnd80/04212015112D

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  5 28  1  6  0  0  0
  6 29  1  6  0  0  0
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 14 31  1  1  0  0  0
 30 32  1  0  0  0  0
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 36 30  1  0  0  0  0
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 38 40  2  0  0  0  0
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 42 44  2  0  0  0  0
 45 46  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 54  1  0  0  0  0
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M  END
>  <Mol_ID> (1,573)
2480

>  <Formula> (1,573)
C25H46N14O11S

>  <MolWeight> (1,573)
750.78494

>  <Cat> (1,573)
S4234

>  <Name> (1,573)
Capreomycin Sulfate

>  <Synonyms> (1,573)
N/A

>  <Target> (1,573)
Antifection

>  <Form> (1,573)
Sulfate

>  <CAS> (1,573)
1405-37-4

>  <URL> (1,573)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
D-Phenylalanine.cdx
csChFnd80/04212015112D

 12 12  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
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    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
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,574)
2481

>  <Formula> (1,574)
C9H11NO2

>  <MolWeight> (1,574)
165.18914

>  <Cat> (1,574)
S4153

>  <Name> (1,574)
D-Phenylalanine

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Others

>  <Form> (1,574)
Free Base

>  <CAS> (1,574)
673-06-3

>  <URL> (1,574)
http://www.selleckchem.com/products/d-phenylalanine.html

$$$$
Nefopam HCl.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,575)
2482

>  <Formula> (1,575)
C17H20ClNO

>  <MolWeight> (1,575)
289.7998

>  <Cat> (1,575)
S4180

>  <Name> (1,575)
Nefopam HCl

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
Others

>  <Form> (1,575)
Hydrochloride

>  <CAS> (1,575)
23327-57-3

>  <URL> (1,575)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
NLG-919.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,576)
2483

>  <Formula> (1,576)
C18H22N2O

>  <MolWeight> (1,576)
282.38008

>  <Cat> (1,576)
S7111

>  <Name> (1,576)
NLG919

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
IDO

>  <Form> (1,576)
Free Base

>  <CAS> (1,576)
1402836-58-1

>  <URL> (1,576)
http://www.selleckchem.com/products/nlg919.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/04212015112D

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N/A

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Antifection

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Sulfate

>  <CAS> (1,577)
1263-89-4

>  <URL> (1,577)
http://www.selleckchem.com/products/paromomycin-sulfate.html

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csChFnd80/04212015112D

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>  <Synonyms> (1,578)
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>  <Target> (1,578)
p97

>  <Form> (1,578)
Free Base

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177355-84-9

>  <URL> (1,578)
http://www.selleckchem.com/products/dbeq.html

$$$$
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csChFnd80/04212015112D

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>  <MolWeight> (1,579)
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>  <Cat> (1,579)
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>  <Name> (1,579)
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Free Base

>  <CAS> (1,579)
873652-48-3

>  <URL> (1,579)
http://www.selleckchem.com/products/gdc-0152.html

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E-64

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Cysteine Protease

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Free Base

>  <CAS> (1,580)
66701-25-5

>  <URL> (1,580)
http://www.selleckchem.com/products/e-64.html

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PYR 41.cdx
csChFnd80/04212015112D

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C17H13N3O7

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371.30102

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PYR-41

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N/A

>  <Target> (1,581)
E1 Activating

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Free Base

>  <CAS> (1,581)
418805-02-4

>  <URL> (1,581)
http://www.selleckchem.com/products/pyr-41.html

$$$$
CPI-169.cdx
csChFnd80/04212015112D

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>  <Formula> (1,582)
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>  <Name> (1,582)
CPI-169

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Histone Methyltransferase

>  <Form> (1,582)
Free Base

>  <CAS> (1,582)
1450655-76-1

>  <URL> (1,582)
http://www.selleckchem.com/products/cpi-169.html

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BI-847325.cdx
csChFnd80/04212015112D

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>  <Formula> (1,583)
C29H28N4O2

>  <MolWeight> (1,583)
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>  <Cat> (1,583)
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>  <Name> (1,583)
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>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
MEK

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Free Base

>  <CAS> (1,583)
1207293-36-4

>  <URL> (1,583)
http://www.selleckchem.com/products/bi-847325.html

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Cyclo(RGDyK)

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N/A

>  <Target> (1,588)
Integrin

>  <Form> (1,588)
ditrifluoroacetic acid

>  <CAS> (1,588)
250612-42-1

>  <URL> (1,588)
http://www.selleckchem.com/products/cyclo-rgdyk.html

$$$$
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>  <Name> (1,589)
NPS-1034

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
c-Met

>  <Form> (1,589)
Free Base

>  <CAS> (1,589)
1221713-92-3

>  <URL> (1,589)
http://www.selleckchem.com/products/nps-1034.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,590)
2503

>  <Formula> (1,590)
C22H28FNa2O8P

>  <MolWeight> (1,590)
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>  <Cat> (1,590)
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>  <Name> (1,590)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
IL Receptor

>  <Form> (1,590)
Disodium salt

>  <CAS> (1,590)
55203-24-2

>  <URL> (1,590)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,591)
2504

>  <Formula> (1,591)
C26H32ClN2O8PS

>  <MolWeight> (1,591)
599.032641

>  <Cat> (1,591)
S7423

>  <Name> (1,591)
KN-93 Phosphate

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
CaMK

>  <Form> (1,591)
Free Base

>  <CAS> (1,591)
1188890-41-6

>  <URL> (1,591)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/04212015112D

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  3  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,592)
2505

>  <Formula> (1,592)
C16H31N2O8P

>  <MolWeight> (1,592)
410.399701

>  <Cat> (1,592)
S2597

>  <Name> (1,592)
Oseltamivir Phosphate

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
Antifection

>  <Form> (1,592)
Phosphate salt

>  <CAS> (1,592)
204255-11-8

>  <URL> (1,592)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
Dyngo-4a.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,593)
2507

>  <Formula> (1,593)
C18H14N2O5

>  <MolWeight> (1,593)
338.31416

>  <Cat> (1,593)
S7163

>  <Name> (1,593)
Dyngo-4a

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Dynamin

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
1256493-34-1

>  <URL> (1,593)
http://www.selleckchem.com/products/dyngo-4a.html

$$$$
AMI-1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,594)
2508

>  <Formula> (1,594)
C21H14N2Na2O9S2

>  <MolWeight> (1,594)
548.4534

>  <Cat> (1,594)
S7884

>  <Name> (1,594)
AMI-1

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Histone Methyltransferase

>  <Form> (1,594)
disodium salt

>  <CAS> (1,594)
20324-87-2

>  <URL> (1,594)
http://www.selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,598)
2514

>  <Formula> (1,598)
C18H23N5NaO8P

>  <MolWeight> (1,598)
491.367451

>  <Cat> (1,598)
S7858

>  <Name> (1,598)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,598)
dbcAMP

>  <Target> (1,598)
PKA

>  <Form> (1,598)
sodium salt

>  <CAS> (1,598)
16980-89-5

>  <URL> (1,598)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/04212015112D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
  7 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,599)
2516

>  <Formula> (1,599)
C21H27N3O5

>  <MolWeight> (1,599)
401.45618

>  <Cat> (1,599)
S4382

>  <Name> (1,599)
Pyrilamine maleate

>  <Synonyms> (1,599)
Mepyramine Maleate

>  <Target> (1,599)
Others

>  <Form> (1,599)
maleate

>  <CAS> (1,599)
59-33-6

>  <URL> (1,599)
http://www.selleckchem.com/products/pyrila

$$$$
8-Bromo-cAMP.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  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  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,600)
2518

>  <Formula> (1,600)
C10H10BrN5NaO6P

>  <MolWeight> (1,600)
430.083831

>  <Cat> (1,600)
S7857

>  <Name> (1,600)
8-Bromo-cAMP

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
PKA

>  <Form> (1,600)
sodium salt

>  <CAS> (1,600)
76939-46-3

>  <URL> (1,600)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    5.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    0.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    2.0633    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  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
  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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 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
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,601)
2519

>  <Formula> (1,601)
C11H13BrFN7O4S

>  <MolWeight> (1,601)
438.2328232

>  <Cat> (1,601)
S7910

>  <Name> (1,601)
Epacadostat (INCB024360)

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
IDO

>  <Form> (1,601)
Free Base

>  <CAS> (1,601)
1204669-58-8

>  <URL> (1,601)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
BLU9931.cdx
csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2536    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9927    0.0000 C   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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   16.9446    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 23 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
 16 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,602)
2520

>  <Formula> (1,602)
C26H22Cl2N4O3

>  <MolWeight> (1,602)
509.38388

>  <Cat> (1,602)
S7819

>  <Name> (1,602)
BLU9931

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
FGFR

>  <Form> (1,602)
Free Base

>  <CAS> (1,602)
1538604-68-0

>  <URL> (1,602)
http://www.selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,606)
2525

>  <Formula> (1,606)
C31H38N6O2

>  <MolWeight> (1,606)
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>  <Cat> (1,606)
S7804

>  <Name> (1,606)
GSK503

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Histone Methyltransferase

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
1346572-63-1

>  <URL> (1,606)
http://www.selleckchem.com/products/gsk503.html

$$$$
FLLL32.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,607)
2527

>  <Formula> (1,607)
C28H32O6

>  <MolWeight> (1,607)
464.55008

>  <Cat> (1,607)
S7259

>  <Name> (1,607)
FLLL32

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
JAK

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
1226895-15-3

>  <URL> (1,607)
http://www.selleckchem.com/products/flll32.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,608)
2529

>  <Formula> (1,608)
C5H6Na2O5

>  <MolWeight> (1,608)
192.07768

>  <Cat> (1,608)
S7873

>  <Name> (1,608)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Others

>  <Form> (1,608)
disodium salt

>  <CAS> (1,608)
103404-90-6

>  <URL> (1,608)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,609)
2530

>  <Formula> (1,609)
C26H44NNaO6S

>  <MolWeight> (1,609)
521.68543

>  <Cat> (1,609)
S7896

>  <Name> (1,609)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
Antifection

>  <Form> (1,609)
sodium salt

>  <CAS> (1,609)
35807-85-3

>  <URL> (1,609)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,610)
2531

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PI3K

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Free Base

>  <CAS> (1,610)
1282512-48-4

>  <URL> (1,610)
http://www.selleckchem.com/products/gdc-0032.html

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CPI-360.cdx
csChFnd80/04212015112D

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CPI-360

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N/A

>  <Target> (1,611)
Histone Methyltransferase

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Free Base

>  <CAS> (1,611)
1802175-06-9

>  <URL> (1,611)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/04212015112D

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2533

>  <Formula> (1,612)
C25H24N6O3

>  <MolWeight> (1,612)
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>  <Cat> (1,612)
S7877

>  <Name> (1,612)
ONO-4059

>  <Synonyms> (1,612)
ONO-WG-307

>  <Target> (1,612)
BTK

>  <Form> (1,612)
Free Base

>  <CAS> (1,612)
1351635-67-0

>  <URL> (1,612)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/04212015112D

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2534

>  <Formula> (1,613)
C11H10N2O2S

>  <MolWeight> (1,613)
234.2743

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S7914

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Isoxazole 9 (ISX-9)

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
Others

>  <Form> (1,613)
Free Base

>  <CAS> (1,613)
832115-62-5

>  <URL> (1,613)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Vidofludimus .cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,614)
2538

>  <Formula> (1,614)
C20H18FNO4

>  <MolWeight> (1,614)
355.3596232

>  <Cat> (1,614)
S7262

>  <Name> (1,614)
Vidofludimus

>  <Synonyms> (1,614)
SC12267, 4SC-101

>  <Target> (1,614)
Dehydrogenase

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
717824-30-1

>  <URL> (1,614)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,615)
2539

>  <Formula> (1,615)
C27H41F2N5O

>  <MolWeight> (1,615)
489.6441464

>  <Cat> (1,615)
S8018

>  <Name> (1,615)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
Gamma-secretase

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
1290543-63-3

>  <URL> (1,615)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,616)
2540

>  <Formula> (1,616)
C25H29N3O3

>  <MolWeight> (1,616)
419.51606

>  <Cat> (1,616)
S7912

>  <Name> (1,616)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
PD-1/PD-L1

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
1675203-84-5

>  <URL> (1,616)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,617)
2541

>  <Formula> (1,617)
C24H16F3NO4

>  <MolWeight> (1,617)
439.3833496

>  <Cat> (1,617)
S7922

>  <Name> (1,617)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
Others

>  <Form> (1,617)
Free Base

>  <CAS> (1,617)
393105-53-8

>  <URL> (1,617)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,618)
2542

>  <Formula> (1,618)
C20H21NO4S

>  <MolWeight> (1,618)
371.45004

>  <Cat> (1,618)
S7231

>  <Name> (1,618)
GSK2801

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
Epigenetic Reader Domain

>  <Form> (1,618)
Free Base

>  <CAS> (1,618)
1619994-68-1

>  <URL> (1,618)
http://www.selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
csChFnd80/04212015112D

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1449685-96-4

>  <URL> (1,624)
http://www.selleckchem.com/products/ddr1-in-1.html

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VEGFR

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Free Base

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215543-92-3

>  <URL> (1,625)
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1624602-30-7

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M  END
>  <Mol_ID> (1,635)
2560

>  <Formula> (1,635)
C21H23N5O4S

>  <MolWeight> (1,635)
441.50342

>  <Cat> (1,635)
S7851

>  <Name> (1,635)
AZD3264

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
I¦ÊB/IKK

>  <Form> (1,635)
Free Base

>  <CAS> (1,635)
1609281-86-8

>  <URL> (1,635)
http://www.selleckchem.com/products/azd3264.html

$$$$

csChFnd80/04212015112D

  1  0  0  0  0  0  0  0  0  0999 V2000
   22.5250  -19.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,636)
2562

>  <Formula> (1,636)
R

>  <Cat> (1,636)
S5149

>  <Name> (1,636)
Soybean isoflavones

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Others

>  <CAS> (1,636)
No

>  <URL> (1,636)
http://www.selleckchem.com/products/soybean-isoflavones.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,637)
2563

>  <Formula> (1,637)
C52H86O21

>  <MolWeight> (1,637)
1047.22664

>  <Cat> (1,637)
S5151

>  <Name> (1,637)
Gypenoside

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Others

>  <URL> (1,637)
http://www.selleckchem.com/products/gypenoside.html

$$$$
BAY 1895344.cdx
csChFnd80/04212015112D

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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  2  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 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 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
2564

>  <Formula> (1,638)
C20H22ClN7O

>  <MolWeight> (1,638)
411.88798

>  <Cat> (1,638)
S8666

>  <Name> (1,638)
BAY 1895344

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
ATR

>  <Form> (1,638)
hydrochloride

>  <CAS> (1,638)
1876467-74-1(free base)

>  <URL> (1,638)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    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  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> (1,639)
2565

>  <Formula> (1,639)
C21H25ClN2O2

>  <MolWeight> (1,639)
372.8884

>  <Cat> (1,639)
S8483

>  <Name> (1,639)
CBL0137(CBL-0137)

>  <Synonyms> (1,639)
CBLC137, Curaxin 137

>  <Target> (1,639)
FACT,p53,NF-¦ÊB 

>  <Form> (1,639)
hydrochloride

>  <CAS> (1,639)
1197397-89-9

>  <URL> (1,639)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/04212015112D

 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> (1,640)
2569

>  <Formula> (1,640)
C13H22O3

>  <MolWeight> (1,640)
226.31198

>  <Cat> (1,640)
S5139

>  <Name> (1,640)
Methyl Dihydrojasmonate

>  <Synonyms> (1,640)
Hedione, Kharismal

>  <Target> (1,640)
Others

>  <Form> (1,640)
free base

>  <CAS> (1,640)
24851-98-7

>  <URL> (1,640)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/04212015112D

 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> (1,641)
2570

>  <Formula> (1,641)
C10H16O

>  <MolWeight> (1,641)
152.23344

>  <Cat> (1,641)
S5138

>  <Name> (1,641)
Citral

>  <Synonyms> (1,641)
Geranialdehyde

>  <Target> (1,641)
Others

>  <Form> (1,641)
free base

>  <CAS> (1,641)
5392-40-5

>  <URL> (1,641)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04212015112D

 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> (1,642)
2571

>  <Formula> (1,642)
C8H16O2

>  <MolWeight> (1,642)
144.21144

>  <Cat> (1,642)
S3944

>  <Name> (1,642)
Valproic acid

>  <Synonyms> (1,642)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,642)
HDAC1

>  <Form> (1,642)
free base

>  <CAS> (1,642)
99-66-1

>  <URL> (1,642)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/04212015112D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,643)
2573

>  <Formula> (1,643)
C6H15ClN2O2

>  <MolWeight> (1,643)
182.6485

>  <Cat> (1,643)
S3953

>  <Name> (1,643)
L-Lysine hydrochloride

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
Others

>  <Form> (1,643)
hydrochloride

>  <CAS> (1,643)
657-27-2

>  <URL> (1,643)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5140 Cinene.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
2574

>  <Formula> (1,644)
C10H16

>  <MolWeight> (1,644)
136.23404

>  <Cat> (1,644)
S5140

>  <Name> (1,644)
Cinene

>  <Synonyms> (1,644)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (1,644)
Others

>  <Form> (1,644)
free base

>  <CAS> (1,644)
138-86-3

>  <URL> (1,644)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/04212015112D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  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
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  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
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,645)
2575

>  <Formula> (1,645)
C40H56O2

>  <MolWeight> (1,645)
568.87144

>  <Cat> (1,645)
S5103

>  <Name> (1,645)
lutein

>  <Synonyms> (1,645)
Xanthophyll, Xantofyl

>  <Target> (1,645)
Others

>  <Form> (1,645)
free base

>  <CAS> (1,645)
127-40-2

>  <URL> (1,645)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  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
M  END
>  <Mol_ID> (1,646)
2576

>  <Formula> (1,646)
C11H16O2

>  <MolWeight> (1,646)
180.24354

>  <Cat> (1,646)
S5119

>  <Name> (1,646)
Olivetol

>  <Synonyms> (1,646)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (1,646)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (1,646)
free base

>  <CAS> (1,646)
500-66-3

>  <URL> (1,646)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/04212015112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    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  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
2577

>  <Formula> (1,647)
C10H18O

>  <MolWeight> (1,647)
154.24932

>  <Cat> (1,647)
S3761

>  <Name> (1,647)
Eucalyptol

>  <Synonyms> (1,647)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (1,647)
Others

>  <Form> (1,647)
free base

>  <CAS> (1,647)
470-82-6

>  <URL> (1,647)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
2578

>  <Formula> (1,648)
C8H8O3

>  <MolWeight> (1,648)
152.14732

>  <Cat> (1,648)
S3756

>  <Name> (1,648)
Methyl salicylate

>  <Synonyms> (1,648)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,648)
TRPA1,TRPV1

>  <Form> (1,648)
free base

>  <CAS> (1,648)
119-36-8

>  <URL> (1,648)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    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 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
    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
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   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
M  END
>  <Mol_ID> (1,649)
2579

>  <Formula> (1,649)
C9H8O

>  <MolWeight> (1,649)
132.15922

>  <Cat> (1,649)
S3763

>  <Name> (1,649)
Cinnamaldehyde

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
TRPA1

>  <Form> (1,649)
free base

>  <CAS> (1,649)
14371-10-9

>  <URL> (1,649)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  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
M  END
>  <Mol_ID> (1,650)
2581

>  <Formula> (1,650)
C19H21NO2

>  <MolWeight> (1,650)
295.37554

>  <Cat> (1,650)
S3821

>  <Name> (1,650)
Nuciferine

>  <Synonyms> (1,650)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (1,650)
Others

>  <Form> (1,650)
free base

>  <CAS> (1,650)
475-83-2

>  <URL> (1,650)
http://www.selleckchem.com/products/nuciferine.html

$$$$
ONC212.cdx
csChFnd80/04212015112D

 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
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   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (1,651)
2583

>  <Formula> (1,651)
C24H23F3N4O

>  <MolWeight> (1,651)
440.4608296

>  <Cat> (1,651)
S8673

>  <Name> (1,651)
ONC212

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
Others

>  <Form> (1,651)
free base

>  <CAS> (1,651)
1807861-48-8

>  <URL> (1,651)
http://www.selleckchem.com/products/onc212.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1114    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,652)
2585

>  <Formula> (1,652)
C21H25ClN2O2

>  <MolWeight> (1,652)
372.8884

>  <Cat> (1,652)
S5101

>  <Name> (1,652)
Tabersonine hydrochloride

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
A¦Â(1-42) aggregation

>  <Form> (1,652)
hydrochloride

>  <CAS> (1,652)
29479-00-3

>  <URL> (1,652)
http://www.selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04212015112D

 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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  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> (1,653)
2586

>  <Formula> (1,653)
C10H14O

>  <MolWeight> (1,653)
150.21756

>  <Cat> (1,653)
S3788

>  <Name> (1,653)
Carvacrol

>  <Synonyms> (1,653)
cymophenol

>  <Target> (1,653)
Others

>  <Form> (1,653)
free base

>  <CAS> (1,653)
499-75-2

>  <URL> (1,653)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/04212015112D

 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> (1,654)
2590

>  <Formula> (1,654)
C10H16O

>  <MolWeight> (1,654)
152.23344

>  <Cat> (1,654)
S3853

>  <Name> (1,654)
Perillyl alcohol

>  <Synonyms> (1,654)
Perilla alcohol, Isocarveol

>  <Target> (1,654)
Others

>  <Form> (1,654)
free base

>  <CAS> (1,654)
536-59-4

>  <URL> (1,654)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/04212015112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    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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  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,655)
2591

>  <Formula> (1,655)
C6H10OS2

>  <MolWeight> (1,655)
162.273

>  <Cat> (1,655)
S3860

>  <Name> (1,655)
Allicin

>  <Synonyms> (1,655)
diallyl thiosulfinate

>  <Target> (1,655)
Others

>  <Form> (1,655)
free base

>  <CAS> (1,655)
539-86-6

>  <URL> (1,655)
http://www.selleckchem.com/products/allicin.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/04212015112D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9534    2.3897    0.0000 O   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  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  8 14  1  0  0  0  0
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 10 18  1  0  0  0  0
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 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
2594

>  <Formula> (1,656)
C30H26O13

>  <MolWeight> (1,656)
594.51964

>  <Cat> (1,656)
S5105

>  <Name> (1,656)
Proanthocyanidins

>  <Synonyms> (1,656)
condensed tannins

>  <Target> (1,656)
others

>  <Form> (1,656)
free base

>  <CAS> (1,656)
20347-71-1

>  <URL> (1,656)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/04212015112D

 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> (1,657)
2595

>  <Formula> (1,657)
C12H20O2

>  <MolWeight> (1,657)
196.286

>  <Cat> (1,657)
S3893

>  <Name> (1,657)
Bornyl acetate

>  <Synonyms> (1,657)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,657)
Immunology & Inflammation

>  <Form> (1,657)
free base

>  <CAS> (1,657)
76-49-3

>  <URL> (1,657)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/04212015112D

 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> (1,658)
2598

>  <Formula> (1,658)
C17H15N9

>  <MolWeight> (1,658)
345.3613

>  <Cat> (1,658)
S7674

>  <Name> (1,658)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,658)
Volitinib

>  <Target> (1,658)
MET

>  <Form> (1,658)
free base

>  <CAS> (1,658)
1313725-88-0

>  <URL> (1,658)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/04212015112D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    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
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
2599

>  <Formula> (1,659)
C14H27NaO5S

>  <MolWeight> (1,659)
330.41595

>  <Cat> (1,659)
S3801

>  <Name> (1,659)
Sodium Houttuyfonate

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
Antifection

>  <Form> (1,659)
sodium salt

>  <CAS> (1,659)
1847-58-1

>  <URL> (1,659)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/04212015112D

 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
    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
    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> (1,660)
2600

>  <Formula> (1,660)
C18H24O

>  <MolWeight> (1,660)
256.38256

>  <Cat> (1,660)
S3813

>  <Name> (1,660)
Bakuchiol

>  <Synonyms> (1,660)
(S)-(+)-Bakuchiol

>  <Target> (1,660)
Immunology & Inflammation related

>  <Form> (1,660)
free base

>  <CAS> (1,660)
10309-37-2

>  <URL> (1,660)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/04212015112D

 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
    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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 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
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   20.6114    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
 17 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
 23 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
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
2601

>  <Formula> (1,661)
C27H30N4O3

>  <MolWeight> (1,661)
458.5521

>  <Cat> (1,661)
S8495

>  <Name> (1,661)
WT161

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
HDAC1,2,6

>  <Form> (1,661)
free base

>  <CAS> (1,661)
1206731-57-8

>  <URL> (1,661)
http://www.selleckchem.com/products/wt161.html

$$$$
Bromosporine.cdx
csChFnd80/04212015112D

 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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
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>  <Mol_ID> (1,662)
2607

>  <Formula> (1,662)
C17H20N6O4S

>  <MolWeight> (1,662)
404.4435

>  <Cat> (1,662)
S7233

>  <Name> (1,662)
Bromosporine

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Epigenetic Reader Domain

>  <Form> (1,662)
Free Base

>  <URL> (1,662)
http://www.selleckchem.com/products/bromosporine.html

$$$$
14028-44-5.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,663)
2608

>  <Formula> (1,663)
C17H16ClN3O

>  <MolWeight> (1,663)
313.78144

>  <Cat> (1,663)
S4218

>  <Name> (1,663)
Amoxapine

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
GlyT

>  <Form> (1,663)
Free Base

>  <CAS> (1,663)
14028-44-5

>  <URL> (1,663)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,664)
2609

>  <Formula> (1,664)
C23H28ClN3O7

>  <MolWeight> (1,664)
493.93732

>  <Cat> (1,664)
S4226

>  <Name> (1,664)
Minocycline HCl

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Antifectio

>  <Form> (1,664)
Hydrochloride

>  <CAS> (1,664)
13614-98-7

>  <URL> (1,664)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
NSC 405020.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,665)
2610

>  <Formula> (1,665)
C12H15Cl2NO

>  <MolWeight> (1,665)
260.1596

>  <Cat> (1,665)
S8072

>  <Name> (1,665)
NSC 405020

>  <Synonyms> (1,665)
STK029746

>  <Target> (1,665)
MMP

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
2044451

>  <URL> (1,665)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
192441-08-0.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,666)
2612

>  <Formula> (1,666)
C10H8BrN5OS

>  <MolWeight> (1,666)
326.17242

>  <Cat> (1,666)
S8056

>  <Name> (1,666)
Lomeguatrib

>  <Synonyms> (1,666)
PaTrin-2

>  <Target> (1,666)
DNA Methyltransferase

>  <Form> (1,666)
Free Base

>  <CAS> (1,666)
192441-08-0

>  <URL> (1,666)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
NSC319726.cdx
csChFnd80/04212015112D

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p53

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71555-25-4

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csChFnd80/04212015112D

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Histone Methyltransferase

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1396772-26-1

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http://www.selleckchem.com/products/epz005687.html

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Androgen Receptor

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Free Base

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1240299-33-5

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http://www.selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
csChFnd80/04212015112D

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RAAS

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130663-39-7

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http://www.selleckchem.com/products/pd123319.html

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csChFnd80/04212015112D

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483367-10-8

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606143-89-9

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GSK525762, GSK525762A

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,679)
1260907-17-2

>  <URL> (1,679)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/04212015112D

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>  <Formula> (1,680)
C16H10BrN3O2

>  <MolWeight> (1,680)
356.1735

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S7198

>  <Name> (1,680)
BIO

>  <Synonyms> (1,680)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (1,680)
GSK-3

>  <Form> (1,680)
Free Base

>  <CAS> (1,680)
667463-62-9

>  <URL> (1,680)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/04212015112D

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>  <Formula> (1,681)
C18H19Na2O8P

>  <MolWeight> (1,681)
440.291961

>  <Cat> (1,681)
S7204

>  <Name> (1,681)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,681)
N/A

>  <Target> (1,681)
Microtubule Associated

>  <Form> (1,681)
Disodium salt

>  <CAS> (1,681)
168555-66-6

>  <URL> (1,681)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/04212015112D

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>  <Formula> (1,682)
C9H16N2O4S

>  <MolWeight> (1,682)
248.29934

>  <Cat> (1,682)
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>  <Name> (1,682)
Thiamet G 

>  <Synonyms> (1,682)
N/A

>  <Target> (1,682)
Others

>  <Form> (1,682)
Free Base

>  <CAS> (1,682)
1009816-48-1

>  <URL> (1,682)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/04212015112D

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>  <Formula> (1,683)
C14H11N3O

>  <MolWeight> (1,683)
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>  <Name> (1,683)
OAC1

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Oct4-activating Compound 1

>  <Target> (1,683)
Others

>  <Form> (1,683)
Free Base

>  <CAS> (1,683)
300586-90-7

>  <URL> (1,683)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/04212015112D

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2633

>  <Formula> (1,684)
C17H13N5

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>  <Cat> (1,684)
S7223

>  <Name> (1,684)
RepSox

>  <Synonyms> (1,684)
E-616452, SJN 2511

>  <Target> (1,684)
TGF-beta/Smad

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Free Base

>  <CAS> (1,684)
446859-33-2

>  <URL> (1,684)
http://www.selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/04212015112D

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HDAC

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Free Base

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1396841-57-8

>  <URL> (1,685)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/04212015112D

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Ferrostatin-1 (Fer-1)

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N/A

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Ferroptosis

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Free Base

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347174-05-4

>  <URL> (1,686)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
AZD2858.cdx
csChFnd80/04212015112D

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C21H23N7O3S

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AZD2858

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N/A

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GSK-3

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486424-20-8

>  <URL> (1,687)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04212015112D

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>  <Formula> (1,688)
C15H14O3

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¦Â-Lapachone, ARQ-501

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Topoisomerase

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Free Base

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4707-32-8

>  <URL> (1,688)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/04212015112D

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2638

>  <Formula> (1,689)
C23H26ClNO

>  <MolWeight> (1,689)
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>  <Cat> (1,689)
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>  <Name> (1,689)
ZM 39923 HCl

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
JAK

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HCl

>  <CAS> (1,689)
1021868-92-7

>  <URL> (1,689)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,690)
2639

>  <Formula> (1,690)
C18H14N2O4

>  <MolWeight> (1,690)
322.31476

>  <Cat> (1,690)
S8047

>  <Name> (1,690)
Dynasore

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Dynamin

>  <Form> (1,690)
Free Base

>  <CAS> (1,690)
304448-55-3

>  <URL> (1,690)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/04212015112D

 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
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 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> (1,691)
2640

>  <Formula> (1,691)
C12H11N3O

>  <MolWeight> (1,691)
213.23524

>  <Cat> (1,691)
S8076

>  <Name> (1,691)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
Dehydrogenase

>  <Form> (1,691)
Free Base

>  <CAS> (1,691)
91396-88-2

>  <URL> (1,691)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/04212015112D

 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> (1,692)
2641

>  <Formula> (1,692)
C28H40BrN7O4

>  <MolWeight> (1,692)
618.5657

>  <Cat> (1,692)
S7079

>  <Name> (1,692)
SGC 0946

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
Histone Methyltransferase

>  <Form> (1,692)
Free Base

>  <URL> (1,692)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/04212015112D

 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
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    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
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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
 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> (1,693)
2642

>  <Formula> (1,693)
C30H31ClN4O4

>  <MolWeight> (1,693)
547.04454

>  <Cat> (1,693)
S7242

>  <Name> (1,693)
Erastin

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
Ferroptosis

>  <Form> (1,693)
Free Base

>  <CAS> (1,693)
571203-78-6

>  <URL> (1,693)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/04212015112D

 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
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415713-60-9

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PKC

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138489-18-6

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802904-66-1

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1159824-67-5

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M  END
>  <Mol_ID> (1,698)
2648

>  <Formula> (1,698)
C27H23N7O

>  <MolWeight> (1,698)
461.51782

>  <Cat> (1,698)
S7276

>  <Name> (1,698)
SGI-1027

>  <Synonyms> (1,698)
DNA Methyltransferase Inhibitor II

>  <Target> (1,698)
DNA Methyltransferase

>  <Form> (1,698)
Free Base

>  <CAS> (1,698)
1020149-73-8

>  <URL> (1,698)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,699)
2649

>  <Formula> (1,699)
C18H18F3N3O

>  <MolWeight> (1,699)
349.3502296

>  <Cat> (1,699)
S7270

>  <Name> (1,699)
SRPIN340

>  <Synonyms> (1,699)
N/A

>  <Target> (1,699)
Others

>  <Form> (1,699)
Free Base

>  <CAS> (1,699)
218156-96-8

>  <URL> (1,699)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,700)
2651

>  <Formula> (1,700)
C17H14F2N2

>  <MolWeight> (1,700)
284.3032664

>  <Cat> (1,700)
S7266

>  <Name> (1,700)
Golgicide A

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
ATPase

>  <Form> (1,700)
Free Base

>  <CAS> (1,700)
1139889-93-2

>  <URL> (1,700)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,701)
2652

>  <Formula> (1,701)
C23H22FN3O4S

>  <MolWeight> (1,701)
455.5018832

>  <Cat> (1,701)
S7035

>  <Name> (1,701)
XL388

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
mTOR

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
1251156-08-7

>  <URL> (1,701)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/04212015112D

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>  <Formula> (1,702)
C27H28F3N7O3

>  <MolWeight> (1,702)
555.5515296

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S7284

>  <Name> (1,702)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,702)
CNX-419, AVL-301

>  <Target> (1,702)
EGFR

>  <Form> (1,702)
Free Base

>  <CAS> (1,702)
1374640-70-6

>  <URL> (1,702)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,703)
2654

>  <Formula> (1,703)
C24H27Cl2N5O

>  <MolWeight> (1,703)
472.41008

>  <Cat> (1,703)
S7306

>  <Name> (1,703)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,703)
BML-275,Compound C

>  <Target> (1,703)
AMPK

>  <Form> (1,703)
Dihydrochloride

>  <CAS> (1,703)
1219168-18-9

>  <URL> (1,703)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,704)
2655

>  <Formula> (1,704)
C25H30N6O

>  <MolWeight> (1,704)
430.5453

>  <Cat> (1,704)
S7319

>  <Name> (1,704)
EHop-016

>  <Synonyms> (1,704)
N/A

>  <Target> (1,704)
Rac

>  <Form> (1,704)
Free Base

>  <CAS> (1,704)
1380432-32-5

>  <URL> (1,704)
http://www.selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,705)
2656

>  <Formula> (1,705)
C16H16F3N3O3

>  <MolWeight> (1,705)
355.3117496

>  <Cat> (1,705)
S7125

>  <Name> (1,705)
KPT-185

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
CRM1

>  <Form> (1,705)
Free Base

>  <CAS> (1,705)
1333151-73-7

>  <URL> (1,705)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/04212015112D

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 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
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,706)
2657

>  <Formula> (1,706)
C16H10F8N4O

>  <MolWeight> (1,706)
426.2640256

>  <Cat> (1,706)
S7251

>  <Name> (1,706)
KPT-276

>  <Synonyms> (1,706)
N/A

>  <Target> (1,706)
CRM1

>  <Form> (1,706)
Free Base

>  <CAS> (1,706)
1421919-75-6

>  <URL> (1,706)
http://www.selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    5.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2493    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    4.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736    3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9434    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496    4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524    0.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498    2.0548    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  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
  1 11  2  0  0  0  0
  2  8  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
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  3 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
 14 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,707)
2658

>  <Formula> (1,707)
C24H21F2NO4

>  <MolWeight> (1,707)
425.4246464

>  <Cat> (1,707)
S7214

>  <Name> (1,707)
Skepinone-L

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
p38 MAPK

>  <Form> (1,707)
Free Base

>  <CAS> (1,707)
1221485-83-1

>  <URL> (1,707)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.2316    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0772    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.3815    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4818    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    3.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,708)
2659

>  <Formula> (1,708)
C9H16ClNO2

>  <MolWeight> (1,708)
205.68184

>  <Cat> (1,708)
S4301

>  <Name> (1,708)
Aceclidine Hydrochloride

>  <Synonyms> (1,708)
N/A

>  <Target> (1,708)
Others

>  <Form> (1,708)
Hydrochloride

>  <CAS> (1,708)
56715-13-0

>  <URL> (1,708)
http://www.selleckchem.com/products/atenolol.html

$$$$

csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    4.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0079    3.3893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4959    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.0000    0.0000 Br  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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
2662

>  <Formula> (1,709)
C17H32BrNO2

>  <MolWeight> (1,709)
362.34548

>  <Cat> (1,709)
S4305

>  <Name> (1,709)
anisotropine methylbromide

>  <Synonyms> (1,709)
N/A

>  <Target> (1,709)
Others

>  <Form> (1,709)
methylbromide

>  <CAS> (1,709)
80-50-2

>  <URL> (1,709)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/04212015112D

 30 32  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  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  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
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    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  2  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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    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
   12.2434    5.3326    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
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  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
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    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
  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  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  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
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,710)
2670

>  <Formula> (1,710)
C22H29KO4

>  <MolWeight> (1,710)
396.56156

>  <Cat> (1,710)
S4392

>  <Name> (1,710)
Potassium Canrenoate

>  <Synonyms> (1,710)
Canrenoic Acid Potassium Salt

>  <Target> (1,710)
Others

>  <Form> (1,710)
Canrenoate

>  <CAS> (1,710)
102731

>  <URL> (1,710)
http://www.selleckchem.com/products/potassium-canrenoate.html

$$$$
ethoxzolamide.cdx
csChFnd80/04212015112D

 16 17  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
    4.8371    0.0000    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
    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
    7.3826    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.4007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942    1.4007    0.0000 N   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  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
M  END
>  <Mol_ID> (1,711)
2681

>  <Formula> (1,711)
C9H10N2O3S2

>  <MolWeight> (1,711)
258.3173

>  <Cat> (1,711)
S4326

>  <Name> (1,711)
ethoxzolamide

>  <Synonyms> (1,711)
N/A

>  <Target> (1,711)
Others

>  <Form> (1,711)
Free Base

>  <CAS> (1,711)
452-35-7

>  <URL> (1,711)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
mepenzolate bromide.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8966    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8 12  2  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,712)
2687

>  <Formula> (1,712)
C21H26BrNO3

>  <MolWeight> (1,712)
420.34004

>  <Cat> (1,712)
S4375

>  <Name> (1,712)
mepenzolate bromide

>  <Synonyms> (1,712)
N/A

>  <Target> (1,712)
Others

>  <Form> (1,712)
bromide

>  <CAS> (1,712)
76-90-4

>  <URL> (1,712)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mepiroxol.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4462    0.7186    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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M  END
>  <Mol_ID> (1,713)
2688

>  <Formula> (1,713)
C6H7NO2

>  <MolWeight> (1,713)
125.12528

>  <Cat> (1,713)
S4333

>  <Name> (1,713)
mepiroxol

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
Others

>  <Form> (1,713)
Free Base

>  <CAS> (1,713)
6968-72-5

>  <URL> (1,713)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
meticrane.cdx
csChFnd80/04212015112D

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    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0578    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9561    3.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5107    1.5893    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
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M  END
>  <Mol_ID> (1,714)
2692

>  <Formula> (1,714)
C10H13NO4S2

>  <MolWeight> (1,714)
275.34452

>  <Cat> (1,714)
S4339

>  <Name> (1,714)
meticrane

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Others

>  <Form> (1,714)
Free Base

>  <CAS> (1,714)
1084-65-7

>  <URL> (1,714)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/04212015112D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9987    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.4801    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6967    1.6176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6867    0.6276    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
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
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M  END
>  <Mol_ID> (1,715)
2693

>  <Formula> (1,715)
C22H38O5

>  <MolWeight> (1,715)
382.53412

>  <Cat> (1,715)
S4415

>  <Name> (1,715)
Misoprostol

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Others

>  <Form> (1,715)
Free Base

>  <CAS> (1,715)
59122-46-2

>  <URL> (1,715)
http://www.selleckchem.com/products/misoprostol.html

$$$$
nialamide.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,716)
2694

>  <Formula> (1,716)
C16H18N4O2

>  <MolWeight> (1,716)
298.33972

>  <Cat> (1,716)
S4342

>  <Name> (1,716)
nialamide

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
Others

>  <Form> (1,716)
Free Base

>  <CAS> (1,716)
18969

>  <URL> (1,716)
http://www.selleckchem.com/products/nialamide.html

$$$$
pimozide.cdx
csChFnd80/04212015112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
2700

>  <Formula> (1,717)
C28H29F2N3O

>  <MolWeight> (1,717)
461.5461664

>  <Cat> (1,717)
S4358

>  <Name> (1,717)
pimozide

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Others

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
2062-78-4

>  <URL> (1,717)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/04212015112D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    6.3870    5.8416    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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  6  1  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,718)
2702

>  <Formula> (1,718)
C23H32ClNO2

>  <MolWeight> (1,718)
389.95868

>  <Cat> (1,718)
S4381

>  <Name> (1,718)
proadifen hydrochloride

>  <Synonyms> (1,718)
SKF 525-A HCl

>  <Target> (1,718)
Others

>  <Form> (1,718)
hydrochloride

>  <CAS> (1,718)
62-68-0

>  <URL> (1,718)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    2.9355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5355    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3331    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    4.0477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
2704

>  <Formula> (1,719)
C19H30ClNO

>  <MolWeight> (1,719)
323.9006

>  <Cat> (1,719)
S4349

>  <Name> (1,719)
procyclidine hydrochloride

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
Others

>  <Form> (1,719)
hydrochloride

>  <CAS> (1,719)
1508-76-5

>  <URL> (1,719)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,720)
2707

>  <Formula> (1,720)
C13H15ClN2

>  <MolWeight> (1,720)
234.7246

>  <Cat> (1,720)
S4357

>  <Name> (1,720)
tacrine hydrochlorid

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
Others

>  <Form> (1,720)
hydrochlorid

>  <CAS> (1,720)
1684-40-8

>  <URL> (1,720)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
Ebastine.cdx
csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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 35  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
2711

>  <Formula> (1,721)
C32H39NO2

>  <MolWeight> (1,721)
469.65756

>  <Cat> (1,721)
S4262

>  <Name> (1,721)
Ebastine

>  <Synonyms> (1,721)
N/A

>  <Target> (1,721)
Others

>  <Form> (1,721)
Free Base

>  <CAS> (1,721)
90729-43-4

>  <URL> (1,721)
http://www.selleckchem.com/products/ebastine.html

$$$$
bms-345541.cdx
csChFnd80/04212015112D

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JAK

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945755-56-6

>  <URL> (1,727)
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CFTR

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Free Base

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307510-92-5

>  <URL> (1,728)
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848318-25-2

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1431612-23-5

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1202757-89-8

>  <URL> (1,734)
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$$$$
Mdivi-1.cdx
csChFnd80/04212015112D

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338967-87-6

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http://www.selleckchem.com/products/mdivi-1.html

$$$$
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csChFnd80/04212015112D

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DYRK

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http://www.selleckchem.com/products/az191.html

$$$$
MM-102.cdx
csChFnd80/04212015112D

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Histone Methyltransferase

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1417329-24-8

>  <URL> (1,737)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
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Sorafenib.cdx
csChFnd80/04212015112D

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Raf

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284461-73-0

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RG2833 (RGFP109).cdx
csChFnd80/04212015112D

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300801-52-9

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1393477-72-9

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csChFnd80/04212015112D

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csChFnd80/04212015112D

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N/A

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CDK

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1211441-98-3

>  <URL> (1,767)
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csChFnd80/04212015112D

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Atglistatin

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N/A

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Lipase

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Free Base

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1469924-27-3

>  <URL> (1,768)
http://www.selleckchem.com/products/atglistatin.html

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LM-3244 FH1 (BRD-K4477).cdx
csChFnd80/04212015112D

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299257

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http://www.selleckchem.com/products/fh1-brd-k4477.html

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csChFnd80/04212015112D

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C19H19N3O2

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>  <Target> (1,770)
PARP

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1445251-22-8

>  <URL> (1,770)
http://www.selleckchem.com/products/me0328.html

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E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04212015112D

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88321-09-9

>  <URL> (1,771)
http://www.selleckchem.com/products/Aloxistatin.html

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csChFnd80/04212015112D

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CK-636

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CK-0944636

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Microtubule Associated

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Free Base

>  <CAS> (1,777)
442632-72-6

>  <URL> (1,777)
http://www.selleckchem.com/products/ck-636.html

$$$$
1164470-53-4.cdx
csChFnd80/04212015112D

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S7437

>  <Name> (1,778)
Sal003

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N/A

>  <Target> (1,778)
phosphatase

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
1164470-53-4

>  <URL> (1,778)
http://www.selleckchem.com/products/sal003.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04212015112D

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Triapine

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DNA/RNA Synthesis

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Free Base

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236392-56-6

>  <URL> (1,779)
http://www.selleckchem.com/products/triapine.html

$$$$
UNC669.cdx
csChFnd80/04212015112D

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2776

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C15H20BrN3O

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>  <Name> (1,780)
UNC669

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N/A

>  <Target> (1,780)
Epigenetic Reader Domain

>  <Form> (1,780)
Free Base

>  <CAS> (1,780)
1314241-44-5

>  <URL> (1,780)
http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,781)
2777

>  <Formula> (1,781)
C25H23ClN6

>  <MolWeight> (1,781)
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>  <Cat> (1,781)
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>  <Name> (1,781)
LDN193189 HCl

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
TGF-beta/Smad

>  <Form> (1,781)
Hydrochloride

>  <CAS> (1,781)
1062368-62-0

>  <URL> (1,781)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/04212015112D

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CRT0044876

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DNA/RNA Synthesis

>  <Form> (1,782)
Free Base

>  <CAS> (1,782)
6960-45-8

>  <URL> (1,782)
http://www.selleckchem.com/products/crt0044876.html

$$$$
LM-3053 SKLB1002.cdx
csChFnd80/04212015112D

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940289-57-6

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Rho

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No

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TGF-beta/Smad

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1206711-16-1

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BMP Inhibitor III

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TGF-beta/Smad

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Free Base

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1432597-26-6

>  <URL> (1,798)
http://www.selleckchem.com/products/ldn-212854.html

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226929-39-1

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C11H9FN6

>  <MolWeight> (1,800)
244.2277632

>  <Cat> (1,800)
S7421

>  <Name> (1,800)
CGP 57380

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
MNK

>  <Form> (1,800)
Free Base

>  <CAS> (1,800)
522629-08-9

>  <URL> (1,800)
http://www.selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/04212015112D

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    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,801)
2799

>  <Formula> (1,801)
C15H26N2O5

>  <MolWeight> (1,801)
314.37734

>  <Cat> (1,801)
S7392

>  <Name> (1,801)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,801)
NSC 694279, EP 475

>  <Target> (1,801)
Cysteine Protease

>  <Form> (1,801)
Free Base

>  <CAS> (1,801)
76684-89-4

>  <URL> (1,801)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,802)
2800

>  <Formula> (1,802)
C6H9NO5

>  <MolWeight> (1,802)
175.13936

>  <Cat> (1,802)
S7483

>  <Name> (1,802)
DMOG

>  <Synonyms> (1,802)
Dimethyloxalylglycine

>  <Target> (1,802)
Hydroxylase

>  <Form> (1,802)
Free Base

>  <CAS> (1,802)
89464-63-1

>  <URL> (1,802)
http://www.selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,803)
2802

>  <Formula> (1,803)
C18H21IN6O2S

>  <MolWeight> (1,803)
512.36781

>  <Cat> (1,803)
S8039

>  <Name> (1,803)
PU-H71

>  <Synonyms> (1,803)
NSC 750424

>  <Target> (1,803)
HSP 

>  <Form> (1,803)
Free Base

>  <CAS> (1,803)
873436-91-0

>  <URL> (1,803)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,804)
2803

>  <Formula> (1,804)
C22H22N4O7

>  <MolWeight> (1,804)
454.43268

>  <Cat> (1,804)
S7282

>  <Name> (1,804)
NMS-E973

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
HSP

>  <Form> (1,804)
Free Base

>  <CAS> (1,804)
1253584-84-7

>  <URL> (1,804)
http://www.selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,805)
2804

>  <Formula> (1,805)
C15H15NO

>  <MolWeight> (1,805)
225.2857

>  <Cat> (1,805)
S7237

>  <Name> (1,805)
OG-L002

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Histone demethylases

>  <Form> (1,805)
Free Base

>  <CAS> (1,805)
1357302-64-7

>  <URL> (1,805)
http://www.selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/04212015112D

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Histone Acetyltransferase

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Free Base

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328968-36-1

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http://www.selleckchem.com/products/c646.html

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UNC1215

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>  <Target> (1,807)
Epigenetic Reader Domain

>  <Form> (1,807)
Free Base

>  <CAS> (1,807)
1415800-43-9

>  <URL> (1,807)
http://www.selleckchem.com/products/nuc1215.html

$$$$
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>  <MolWeight> (1,808)
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>  <Cat> (1,808)
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>  <Synonyms> (1,808)
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>  <Target> (1,808)
EGFR

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1421373-65-0

>  <URL> (1,808)
http://www.selleckchem.com/products/azd9291.html

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176957-55-4

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http://www.selleckchem.com/products/cct007093.html

$$$$
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104987-12-4

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778277-15-9

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197855-65-5

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HSP (e.g. HSP90)

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959763-06-5

>  <URL> (1,818)
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Wnt/beta-catenin

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Free Base

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848141-11-7

>  <URL> (1,826)
http://www.selleckchem.com/products/avelestat-azd9668.html

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>  <Name> (1,827)
Darapladib (SB-480848)

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N/A

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Phospholipase (e.g. PLA)

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356057-34-6

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1493764-08-1

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1415562-82-1

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1204144-28-4

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INH1.cdx
csChFnd80/04212015112D

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csChFnd80/04212015112D

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1217022-63-3

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>  <Mol_ID> (1,833)
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>  <Formula> (1,833)
C26H25Cl2N3O3

>  <MolWeight> (1,833)
498.401

>  <Cat> (1,833)
S7041

>  <Name> (1,833)
CX-6258 HCl

>  <Synonyms> (1,833)
N/A

>  <Target> (1,833)
Pim

>  <Form> (1,833)
Hydrochloride

>  <CAS> (1,833)
1353859-00-3

>  <URL> (1,833)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,834)
2835

>  <Formula> (1,834)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,834)
581.4749696

>  <Cat> (1,834)
S7482

>  <Name> (1,834)
EHT 1864 2HCl

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
Rho

>  <Form> (1,834)
Dihydrochloride

>  <CAS> (1,834)
754240-09-0

>  <URL> (1,834)
http://www.selleckchem.com/products/eht-1864.html

$$$$
LDC000067.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,835)
2837

>  <Formula> (1,835)
C18H18N4O3S

>  <MolWeight> (1,835)
370.42552

>  <Cat> (1,835)
S7461

>  <Name> (1,835)
LDC000067

>  <Synonyms> (1,835)
LDC067

>  <Target> (1,835)
CDK

>  <Form> (1,835)
Free Base

>  <CAS> (1,835)
1073485-20-7

>  <URL> (1,835)
http://www.selleckchem.com/products/ldc000067.html

$$$$
FPH2 (BRD-9424).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,836)
2838

>  <Formula> (1,836)
C14H16ClN5O2S

>  <MolWeight> (1,836)
353.82714

>  <Cat> (1,836)
S7452

>  <Name> (1,836)
FPH2 (BRD-9424)

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
Others

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
957485-64-2

>  <URL> (1,836)
http://www.selleckchem.com/products/fph2-brd-9424.html

$$$$
XMD8-92.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,841)
2843

>  <Formula> (1,841)
C34H37N5O4

>  <MolWeight> (1,841)
579.68868

>  <Cat> (1,841)
S7051

>  <Name> (1,841)
CGI1746

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
BTK

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
910232-84-7

>  <URL> (1,841)
http://www.selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,842)
2844

>  <Formula> (1,842)
C22H26N4O3

>  <MolWeight> (1,842)
394.46684

>  <Cat> (1,842)
S7462

>  <Name> (1,842)
PI-1840

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
Proteasome

>  <Form> (1,842)
Free Base

>  <CAS> (1,842)
1401223-22-0

>  <URL> (1,842)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,843)
2846

>  <Formula> (1,843)
C8H11ClFNO2S

>  <MolWeight> (1,843)
239.6948432

>  <Cat> (1,843)
S7378

>  <Name> (1,843)
AEBSF HCl

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
Serine Protease

>  <Form> (1,843)
Hydrochloride

>  <CAS> (1,843)
30827-99-7

>  <URL> (1,843)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,844)
2847

>  <Formula> (1,844)
C19H17Cl3N4O3

>  <MolWeight> (1,844)
455.72228

>  <Cat> (1,844)
S7429

>  <Name> (1,844)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
MALT

>  <Form> (1,844)
Free Base

>  <CAS> (1,844)
1047953-91-2

>  <URL> (1,844)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/04212015112D

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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,849)
2852

>  <Formula> (1,849)
C20H38N6O4R

>  <MolWeight> (1,849)
426.55352

>  <Cat> (1,849)
S7380

>  <Name> (1,849)
Leupeptin Hemisulfate

>  <Synonyms> (1,849)
N/A

>  <Target> (1,849)
Serine Protease

>  <Form> (1,849)
Free Base

>  <CAS> (1,849)
103476-89-7

>  <URL> (1,849)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,850)
2853

>  <Formula> (1,850)
C22H31Cl2N7O5

>  <MolWeight> (1,850)
544.43144

>  <Cat> (1,850)
S7417

>  <Name> (1,850)
Puromycin 2HCl

>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
Antifection

>  <Form> (1,850)
Dihydrochloride

>  <CAS> (1,850)
58-58-2

>  <URL> (1,850)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,851)
2854

>  <Formula> (1,851)
C25H21F3N4O3S

>  <MolWeight> (1,851)
514.5194496

>  <Cat> (1,851)
S7324

>  <Name> (1,851)
TMP269

>  <Synonyms> (1,851)
N/A

>  <Target> (1,851)
HDAC

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
1314890-29-3

>  <URL> (1,851)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,852)
2855

>  <Formula> (1,852)
C18H18N4O3S2

>  <MolWeight> (1,852)
402.49052

>  <Cat> (1,852)
S7546

>  <Name> (1,852)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
DNA/RNA Synthesis

>  <Form> (1,852)
Free Base

>  <CAS> (1,852)
348086-71-5

>  <URL> (1,852)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
BMS863233.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,853)
2856

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26305-03-3

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260415-63-2

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1227158-85-1

>  <URL> (1,861)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,862)
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SB-3CT

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
MMP

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
292605-14-2

>  <URL> (1,862)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,863)
2867

>  <Formula> (1,863)
C16H21ClIN3O4S

>  <MolWeight> (1,863)
513.77811

>  <Cat> (1,863)
S7332

>  <Name> (1,863)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Rho

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
1469337-91-4

>  <URL> (1,863)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,864)
2868

>  <Formula> (1,864)
C29H27F5N2O5S

>  <MolWeight> (1,864)
610.592096

>  <Cat> (1,864)
S7337

>  <Name> (1,864)
SH-4-54

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
STAT

>  <Form> (1,864)
Free Base

>  <CAS> (1,864)
1456632-40-8

>  <URL> (1,864)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Micafungin sodium.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,865)
2869

>  <Formula> (1,865)
C56H70N9NaO23S

>  <MolWeight> (1,865)
1292.25627

>  <Cat> (1,865)
S4287

>  <Name> (1,865)
Micafungin Sodium

>  <Synonyms> (1,865)
FK463 Sodium

>  <Target> (1,865)
Antifection

>  <Form> (1,865)
Sodium Salt

>  <CAS> (1,865)
208538-73-2

>  <URL> (1,865)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,866)
2870

>  <Formula> (1,866)
C52H79N5O12

>  <MolWeight> (1,866)
966.20996

>  <Cat> (1,866)
S7091

>  <Name> (1,866)
Zotarolimus (ABT-578)

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
mTOR

>  <Form> (1,866)
Free Base

>  <CAS> (1,866)
221877-54-9

>  <URL> (1,866)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,867)
2871

>  <Formula> (1,867)
C11H8FNO2S

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837422-57-8

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http://www.selleckchem.com/products/wh-4-023.html

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N6022.cdx
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1208315-24-5

>  <URL> (1,869)
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$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/04212015112D

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Phosphoramidon Disodium Salt

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N/A

>  <Target> (1,870)
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Disodium Salt

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164204-38-0

>  <URL> (1,870)
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$$$$
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M  END
>  <Mol_ID> (1,871)
2876

>  <Formula> (1,871)
C19H17NO3

>  <MolWeight> (1,871)
307.34318

>  <Cat> (1,871)
S7310

>  <Name> (1,871)
SF1670 (PTEN inhibitor)

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
PTEN

>  <Form> (1,871)
Free Base

>  <CAS> (1,871)
345630-40-2

>  <URL> (1,871)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/04212015112D

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  5 26  1  0  0  0  0
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 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
2877

>  <Formula> (1,872)
C22H20FN3O2

>  <MolWeight> (1,872)
377.4115032

>  <Cat> (1,872)
S7566

>  <Name> (1,872)
IM-12

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
GSK-3

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
1129669-05-1

>  <URL> (1,872)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/04212015112D

 46 53  0  0  0  0  0  0  0  0999 V2000
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 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
2878

>  <Formula> (1,873)
C40H37N5O

>  <MolWeight> (1,873)
603.75468

>  <Cat> (1,873)
S7224

>  <Name> (1,873)
Deltarasin

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
PDE

>  <Form> (1,873)
Free Base

>  <CAS> (1,873)
1440898-61-2

>  <URL> (1,873)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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  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
  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
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 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
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 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,874)
2881

>  <Formula> (1,874)
C20H18FN5O2

>  <MolWeight> (1,874)
379.3876232

>  <Cat> (1,874)
S7097

>  <Name> (1,874)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
HSP (e.g. HSP90)

>  <Form> (1,874)
Free Base

>  <CAS> (1,874)
934343-74-5

>  <URL> (1,874)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
Caspofungin acetate.cdx
csChFnd80/04212015112D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Caspofungin Acetate

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N/A

>  <Target> (1,875)
Antifection

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diacetate

>  <CAS> (1,875)
179463-17-3

>  <URL> (1,875)
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$$$$
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csChFnd80/04212015112D

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>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
Dopamine Receptor

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Free Base

>  <CAS> (1,876)
144598-75-4

>  <URL> (1,876)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
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csChFnd80/04212015112D

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C15H22N2O3

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N/A

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HDAC

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Free Base

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1477949-42-0

>  <URL> (1,877)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
6H05.cdx
csChFnd80/04212015112D

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1228108-65-3

>  <URL> (1,881)
http://www.selleckchem.com/products/sabutoclax.html

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>  <Mol_ID> (1,882)
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>  <Formula> (1,882)
C39H37F6N3O2

>  <MolWeight> (1,882)
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>  <Cat> (1,882)
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>  <Name> (1,882)
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>  <Synonyms> (1,882)
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>  <Target> (1,882)
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>  <Form> (1,882)
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182431-12-5

>  <URL> (1,882)
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$$$$
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csChFnd80/04212015112D

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>  <Formula> (1,883)
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>  <MolWeight> (1,883)
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INCB024360 analogue

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N/A

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IDO

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Free Base

>  <CAS> (1,883)
914471-09-3

>  <URL> (1,883)
http://www.selleckchem.com/products/incb024360.html

$$$$
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csChFnd80/04212015112D

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GNE-9605

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N/A

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LRRK2

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Free Base

>  <CAS> (1,884)
1536200-31-3

>  <URL> (1,884)
http://www.selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/04212015112D

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>  <Formula> (1,885)
C21H23N5O3S

>  <MolWeight> (1,885)
425.50402

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S7605

>  <Name> (1,885)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
JAK

>  <Form> (1,885)
Free Base

>  <CAS> (1,885)
1206161-97-8

>  <URL> (1,885)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/04212015112D

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C31H42FN3O12

>  <MolWeight> (1,886)
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>  <Cat> (1,886)
S7312

>  <Name> (1,886)
Z-DEVD-FMK

>  <Synonyms> (1,886)
Caspase-3 Inhibitor

>  <Target> (1,886)
Caspase

>  <Form> (1,886)
Free Base

>  <CAS> (1,886)
210344-95-9

>  <URL> (1,886)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/04212015112D

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2897

>  <Formula> (1,887)
C19H19N3O2

>  <MolWeight> (1,887)
321.37306

>  <Cat> (1,887)
S7315

>  <Name> (1,887)
PFI-3

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Epigenetic Reader Domain

>  <Form> (1,887)
Free Base

>  <URL> (1,887)
http://www.selleckchem.com/products/pfi-3.html

$$$$
LCL161.cdx
csChFnd80/04212015112D

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  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> (1,888)
2900

>  <Formula> (1,888)
C26H33FN4O3S

>  <MolWeight> (1,888)
500.6286232

>  <Cat> (1,888)
S7009

>  <Name> (1,888)
LCL161

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
IAP

>  <Form> (1,888)
Free Base

>  <CAS> (1,888)
1005342-46-0

>  <URL> (1,888)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/04212015112D

 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> (1,889)
2901

>  <Formula> (1,889)
C15H17ClIN3O3

>  <MolWeight> (1,889)
449.67125

>  <Cat> (1,889)
S7331

>  <Name> (1,889)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
Rho

>  <Form> (1,889)
Free Base

>  <CAS> (1,889)
1469337-95-8

>  <URL> (1,889)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/04212015112D

 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> (1,890)
2902

>  <Formula> (1,890)
C20H17F3N2O4

>  <MolWeight> (1,890)
406.3551896

>  <Cat> (1,890)
S7617

>  <Name> (1,890)
Tasquinimod

>  <Synonyms> (1,890)
ABR-215050

>  <Target> (1,890)
HDAC

>  <Form> (1,890)
Free Base

>  <CAS> (1,890)
254964-60-8

>  <URL> (1,890)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/04212015112D

 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> (1,891)
2904

>  <Formula> (1,891)
C22H36O3

>  <MolWeight> (1,891)
348.51944

>  <Cat> (1,891)
S7582

>  <Name> (1,891)
Anacardic Acid

>  <Synonyms> (1,891)
6-pentadecylsalicylic Acid

>  <Target> (1,891)
Histone Acetyltransferase

>  <Form> (1,891)
Free Base

>  <CAS> (1,891)
16611-84-0

>  <URL> (1,891)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/04212015112D

 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
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   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    6.0495    2.6395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2764    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 19 13  1  0  0  0  0
 16 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
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  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
 28 30  2  0  0  0  0
 11 29  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 26 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
 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,892)
2906

>  <Formula> (1,892)
C28H21F4N5O2

>  <MolWeight> (1,892)
535.4922528

>  <Cat> (1,892)
S7519

>  <Name> (1,892)
GNF-5837

>  <Synonyms> (1,892)
N/A

>  <Target> (1,892)
Trk receptor

>  <Form> (1,892)
Free Base

>  <CAS> (1,892)
1033769-28-6

>  <URL> (1,892)
http://www.selleckchem.com/products/gnf-5837.html

$$$$
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WS6

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N/A

>  <Target> (1,893)
I¦ÊB/IKK

>  <Form> (1,893)
Free Base

>  <CAS> (1,893)
1421227-53-3

>  <URL> (1,893)
http://www.selleckchem.com/products/ws6.html

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MG 101.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,894)
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>  <Formula> (1,894)
C20H37N3O4

>  <MolWeight> (1,894)
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>  <Cat> (1,894)
S7386

>  <Name> (1,894)
MG-101 (ALLN)

>  <Synonyms> (1,894)
Calpain inhibitor-1

>  <Target> (1,894)
Cysteine Protease

>  <Form> (1,894)
Oxalate

>  <CAS> (1,894)
110044-82-1

>  <URL> (1,894)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/04212015112D

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2909

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C13H10O2

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Splitomicin

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N/A

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Sirtuin

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Free Base

>  <CAS> (1,895)
1384339

>  <URL> (1,895)
http://www.selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/04212015112D

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LY2874455

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N/A

>  <Target> (1,896)
FGFR

>  <Form> (1,896)
Free Base

>  <CAS> (1,896)
1254473-64-7

>  <URL> (1,896)
http://www.selleckchem.com/products/ly2874455.html

$$$$
URMC-099.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,897)
2911

>  <Formula> (1,897)
C27H27N5

>  <MolWeight> (1,897)
421.53678

>  <Cat> (1,897)
S7343

>  <Name> (1,897)
URMC-099

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
Others

>  <Form> (1,897)
Free Base

>  <CAS> (1,897)
1229582-33-5

>  <URL> (1,897)
http://www.selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,898)
2912

>  <Formula> (1,898)
C18H14BrNO5S2

>  <MolWeight> (1,898)
468.34146

>  <Cat> (1,898)
S7531

>  <Name> (1,898)
UMI-77

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
Bcl-2

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
518303-20-3

>  <URL> (1,898)
http://www.selleckchem.com/products/umi-77.html

$$$$
PFI-2.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,899)
2913

>  <Formula> (1,899)
C23H25F4N3O3S

>  <MolWeight> (1,899)
499.5215128

>  <Cat> (1,899)
S7294

>  <Name> (1,899)
PFI-2 HCl

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
Histone Methyltransferase

>  <Form> (1,899)
Hydrochloride

>  <CAS> (1,899)
1627676-59-8

>  <URL> (1,899)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,900)
2914

>  <Formula> (1,900)
C18H25N5S2

>  <MolWeight> (1,900)
375.5546

>  <Cat> (1,900)
S7619

>  <Name> (1,900)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
Histone Methyltransferase

>  <Form> (1,900)
Free Base

>  <CAS> (1,900)
1271738-59-0

>  <URL> (1,900)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
GSK650394.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,901)
2917

>  <Formula> (1,901)
C25H22N2O2

>  <MolWeight> (1,901)
382.45438

>  <Cat> (1,901)
S7209

>  <Name> (1,901)
GSK650394

>  <Synonyms> (1,901)
N/A

>  <Target> (1,901)
Others

>  <Form> (1,901)
Free Base

>  <CAS> (1,901)
890842-28-1

>  <URL> (1,901)
http://www.selleckchem.com/products/gsk650394.html

$$$$
G-749.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,902)
2918

>  <Formula> (1,902)
C25H25BrN6O2

>  <MolWeight> (1,902)
521.409

>  <Cat> (1,902)
S7545

>  <Name> (1,902)
G-749

>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
FLT3

>  <Form> (1,902)
Free Base

>  <CAS> (1,902)
1457983-28-6

>  <URL> (1,902)
http://www.selleckchem.com/products/g-749.html

$$$$
EW-7197.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,903)
2919

>  <Formula> (1,903)
C22H18FN7

>  <MolWeight> (1,903)
399.4236232

>  <Cat> (1,903)
S7530

>  <Name> (1,903)
EW-7197

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
TGF-beta/Smad

>  <Form> (1,903)
Free Base

>  <CAS> (1,903)
1352608-82-2

>  <URL> (1,903)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,904)
2920

>  <Formula> (1,904)
C20H15NO3

>  <MolWeight> (1,904)
317.338

>  <Cat> (1,904)
S7658

>  <Name> (1,904)
Kartogenin

>  <Synonyms> (1,904)
N/A

>  <Target> (1,904)
TGF-beta/Smad

>  <Form> (1,904)
Free Base

>  <CAS> (1,904)
4727-31-5

>  <URL> (1,904)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/04212015112D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,905)
2922

>  <Formula> (1,905)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (1,905)
269.11348

>  <Cat> (1,905)
S1826

>  <Name> (1,905)
Nedaplatin

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
DNA/RNA Synthesis

>  <Form> (1,905)
Free Base

>  <CAS> (1,905)
95734-82-0

>  <URL> (1,905)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/04212015112D

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675576-97-3

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1421227-52-2

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>  <URL> (1,912)
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521937-07-5

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M  END
>  <Mol_ID> (1,914)
2935

>  <Formula> (1,914)
C26H44O4

>  <MolWeight> (1,914)
420.62516

>  <Cat> (1,914)
S7660

>  <Name> (1,914)
Obeticholic Acid

>  <Synonyms> (1,914)
INT-747, 6-ECDCA

>  <Target> (1,914)
FXR

>  <Form> (1,914)
Free Base

>  <CAS> (1,914)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,915)
2937

>  <Formula> (1,915)
C18H28ClN3O5S

>  <MolWeight> (1,915)
433.95002

>  <Cat> (1,915)
S4430

>  <Name> (1,915)
Hydroxychloroquine Sulfate

>  <Synonyms> (1,915)
N/A

>  <Target> (1,915)
Autophagy

>  <Form> (1,915)
Sulfate

>  <CAS> (1,915)
747-36-4

>  <URL> (1,915)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,916)
2938

>  <Formula> (1,916)
C13H10BrN3O4

>  <MolWeight> (1,916)
352.1402

>  <Cat> (1,916)
S7651

>  <Name> (1,916)
SB225002

>  <Synonyms> (1,916)
N/A

>  <Target> (1,916)
CXCR

>  <Form> (1,916)
Free Base

>  <CAS> (1,916)
182498-32-4

>  <URL> (1,916)
http://www.selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,917)
2939

>  <Formula> (1,917)
C18H25N5S2

>  <MolWeight> (1,917)
375.5546

>  <Cat> (1,917)
S7618

>  <Name> (1,917)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
Histone Methyltransferase

>  <Form> (1,917)
Free Base

>  <CAS> (1,917)
1271738-62-5

>  <URL> (1,917)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/04212015112D

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5/2H2O
M  END
>  <Mol_ID> (1,918)
2940

>  <Formula> (1,918)
C48H58N6Na3O8R+3

>  <MolWeight> (1,918)
915.97883

>  <Cat> (1,918)
S7678

>  <Name> (1,918)
LCZ696

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
RAAS

>  <Form> (1,918)
Sodium salt hydrate

>  <CAS> (1,918)
936623-90-4

>  <URL> (1,918)
http://www.selleckchem.com/products/lcz696.html

$$$$
DTP3.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,919)
2942

>  <Formula> (1,919)
C26H35N7O5

>  <MolWeight> (1,919)
525.6

>  <Cat> (1,919)
S7637

>  <Name> (1,919)
DTP3

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
JNK

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
no

>  <URL> (1,919)
http://www.selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/04212015112D

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1392136-43-4

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Histone Demethylase

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>  <Mol_ID> (1,924)
2948

>  <Formula> (1,924)
C40H41F6N3O5S

>  <MolWeight> (1,924)
789.8260592

>  <Cat> (1,924)
S7633

>  <Name> (1,924)
Lomitapide Mesylate

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
Others

>  <Form> (1,924)
Mesylate

>  <CAS> (1,924)
202914-84-9

>  <URL> (1,924)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,925)
2949

>  <Formula> (1,925)
C22H45N5O16S

>  <MolWeight> (1,925)
667.6816

>  <Cat> (1,925)
S4271

>  <Name> (1,925)
Isepamicin Sulphate

>  <Synonyms> (1,925)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,925)
Antifection

>  <Form> (1,925)
Sulphate

>  <CAS> (1,925)
67814-76-0

>  <URL> (1,925)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
ML141.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,926)
2951

>  <Formula> (1,926)
C22H21N3O3S

>  <MolWeight> (1,926)
407.48544

>  <Cat> (1,926)
S7686

>  <Name> (1,926)
ML141

>  <Synonyms> (1,926)
CID-2950007

>  <Target> (1,926)
Rho

>  <Form> (1,926)
Free Base

>  <CAS> (1,926)
71203-35-5

>  <URL> (1,926)
http://www.selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/04212015112D

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S7591

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BRD4770

>  <Synonyms> (1,927)
N/A

>  <Target> (1,927)
Histone Methyltransferase

>  <Form> (1,927)
Free Base

>  <CAS> (1,927)
1374601-40-7

>  <URL> (1,927)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04212015112D

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>  <Formula> (1,928)
C13H20Cl4N2O3

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S7612

>  <Name> (1,928)
PX-478 2HCl

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
HIF

>  <Form> (1,928)
Dihydrochlorid

>  <CAS> (1,928)
685898-44-6

>  <URL> (1,928)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/04212015112D

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2954

>  <Formula> (1,929)
C22H22O8

>  <MolWeight> (1,929)
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S7668

>  <Name> (1,929)
Picropodophyllin (PPP)

>  <Synonyms> (1,929)
AXL1717

>  <Target> (1,929)
IGF-1R

>  <Form> (1,929)
Free Base

>  <CAS> (1,929)
477-47-4

>  <URL> (1,929)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,930)
2955

>  <Formula> (1,930)
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YK-4-279

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N/A

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DNA/RNA Synthesis

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Free Base

>  <CAS> (1,930)
1037184-44-3

>  <URL> (1,930)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/04212015112D

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Adenosine Receptor

>  <Form> (1,931)
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>  <CAS> (1,931)
656820-32-5

>  <URL> (1,931)
http://www.selleckchem.com/products/reversine.html

$$$$
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FAK

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Free Base

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717906-29-1

>  <URL> (1,937)
http://www.selleckchem.com/products/pf-431396.html

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>  <Name> (1,938)
BMH-21

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N/A

>  <Target> (1,938)
DNA/RNA Synthesis

>  <Form> (1,938)
Free Base

>  <CAS> (1,938)
896705-16-1

>  <URL> (1,938)
http://www.selleckchem.com/products/bmh-21.html

$$$$
PND-1186 (VS-471).cdx
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>  <Formula> (1,939)
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>  <MolWeight> (1,939)
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>  <Cat> (1,939)
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>  <Synonyms> (1,939)
SR-2156

>  <Target> (1,939)
FAK

>  <Form> (1,939)
Free Base

>  <CAS> (1,939)
1061353-68-1

>  <URL> (1,939)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,940)
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>  <Formula> (1,940)
C20H21F3N8O3S

>  <MolWeight> (1,940)
510.4927496

>  <Cat> (1,940)
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>  <Name> (1,940)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (1,940)
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>  <Target> (1,940)
FAK

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>  <CAS> (1,940)
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>  <URL> (1,940)
http://www.selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
csChFnd80/04212015112D

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Free Base

>  <CAS> (1,953)
955977-50-1

>  <URL> (1,953)
http://www.selleckchem.com/products/pi-3065.html

$$$$
FTI 277 HCl.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,954)
2980

>  <Formula> (1,954)
C22H30ClN3O3S2

>  <MolWeight> (1,954)
484.0749

>  <Cat> (1,954)
S7465

>  <Name> (1,954)
FTI 277 HCl

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
Transferase

>  <Form> (1,954)
hydrochloride salt

>  <CAS> (1,954)
180977-34-8

>  <URL> (1,954)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,955)
2981

>  <Formula> (1,955)
C21H19ClN4O2

>  <MolWeight> (1,955)
394.85416

>  <Cat> (1,955)
S7171

>  <Name> (1,955)
GKT137831

>  <Synonyms> (1,955)
N/A

>  <Target> (1,955)
NADPH oxidase

>  <Form> (1,955)
Free Base

>  <CAS> (1,955)
1218942-37-0

>  <URL> (1,955)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,956)
2982

>  <Formula> (1,956)
C24H28Cl2N2O4

>  <MolWeight> (1,956)
479.39612

>  <Cat> (1,956)
S7720

>  <Name> (1,956)
SBE 13 HCl

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
PLK

>  <Form> (1,956)
Hydrochloride

>  <CAS> (1,956)
1052532-15-6

>  <URL> (1,956)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,957)
2983

>  <Formula> (1,957)
C9H9BrN2O3

>  <MolWeight> (1,957)
273.08336

>  <Cat> (1,957)
S7722

>  <Name> (1,957)
Bikinin

>  <Synonyms> (1,957)
N/A

>  <Target> (1,957)
GSK-3

>  <Form> (1,957)
Free Base

>  <CAS> (1,957)
188011-69-0

>  <URL> (1,957)
http://www.selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/04212015112D

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no

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117591-20-5

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1620401-82-2

>  <URL> (1,972)
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1431368-48-7

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Histone Methyltransferase

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Docetaxel Trihydrate

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RP56976 (NSC 628503) Trihydrate

>  <Target> (1,978)
Microtubule Associated

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Trihydrate

>  <CAS> (1,978)
148408-66-6

>  <URL> (1,978)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/04212015112D

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>  <Name> (1,979)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,979)
LY-231514 Disodium Hydrate

>  <Target> (1,979)
DHFR

>  <Form> (1,979)
Disodium Hydrate

>  <CAS> (1,979)
357166-30-4

>  <URL> (1,979)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (1,980)
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>  <Formula> (1,980)
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>  <Name> (1,980)
EPZ015666

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N/A

>  <Target> (1,980)
Histone Methyltransferase

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Free Base

>  <CAS> (1,980)
1616391-65-1

>  <URL> (1,980)
http://www.selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/04212015112D

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ANA-12

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N/A

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Trk receptor

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Free Base

>  <CAS> (1,981)
219766-25-3

>  <URL> (1,981)
http://www.selleckchem.com/products/ana-12.html

$$$$
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863127-77-9

>  <URL> (1,982)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

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PDGFR

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Free Base

>  <CAS> (1,983)
557795-19-4

>  <URL> (1,983)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/04212015112D

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N/A

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Free Base

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143664-11-3

>  <URL> (1,984)
http://www.selleckchem.com/products/elacridar-gf120918.html

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EGFR

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Free Base

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183321-74-6

>  <URL> (1,985)
http://www.selleckchem.com/products/erlotinib.html

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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,986)
3014

>  <Formula> (1,986)
C13H20N2O4

>  <MolWeight> (1,986)
268.3089

>  <Cat> (1,986)
S7537

>  <Name> (1,986)
LB-100

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
phosphatase

>  <Form> (1,986)
Free Base

>  <CAS> (1,986)
1026680-07-8

>  <URL> (1,986)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,987)
3015

>  <Formula> (1,987)
C18H13BrN4O

>  <MolWeight> (1,987)
381.22602

>  <Cat> (1,987)
S7557

>  <Name> (1,987)
CL-387785 (EKI-785)

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
EGFR

>  <Form> (1,987)
Free Base

>  <CAS> (1,987)
194423-06-8

>  <URL> (1,987)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,988)
3016

>  <Formula> (1,988)
C24H30ClN7O2

>  <MolWeight> (1,988)
483.9937

>  <Cat> (1,988)
S1116

>  <Name> (1,988)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
CDK

>  <Form> (1,988)
Hydrochloride

>  <CAS> (1,988)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,988)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (1,989)
3017

>  <Formula> (1,989)
C26H35N7O6S

>  <MolWeight> (1,989)
573.6644

>  <Cat> (1,989)
S1579

>  <Name> (1,989)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
CDK

>  <Form> (1,989)
Isethionate

>  <CAS> (1,989)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,989)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/04212015112D

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1286739-19-2

>  <URL> (1,994)
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csChFnd80/04212015112D

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117048-59-6

>  <URL> (1,995)
http://www.selleckchem.com/products/combretastatin-a4.html

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CDK

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Free Base

>  <CAS> (1,996)
872573-93-8

>  <URL> (1,996)
http://www.selleckchem.com/products/ro-3306.html

$$$$
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csChFnd80/04212015112D

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1440209-96-0

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>  <Target> (1,998)
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950455-15-9

>  <URL> (1,998)
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$$$$
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csChFnd80/04212015112D

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850140-73-7

>  <URL> (1,999)
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$$$$
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>  <Target> (2,000)
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>  <CAS> (2,000)
946518-60-1

>  <URL> (2,000)
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$$$$
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 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,004)
3033

>  <Formula> (2,004)
C26H24F3N7O3S

>  <MolWeight> (2,004)
571.5740696

>  <Cat> (2,004)
S7655

>  <Name> (2,004)
CB-839

>  <Synonyms> (2,004)
N/A

>  <Target> (2,004)
Glutaminase

>  <Form> (2,004)
Free Base

>  <CAS> (2,004)
1439399-58-2

>  <URL> (2,004)
http://www.selleckchem.com/products/cb-839.html

$$$$
LDN-214117.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,005)
3034

>  <Formula> (2,005)
C25H29N3O3

>  <MolWeight> (2,005)
419.51606

>  <Cat> (2,005)
S7627

>  <Name> (2,005)
LDN-214117

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
TGF-beta/Smad

>  <Form> (2,005)
Free Base

>  <CAS> (2,005)
1627503-67-6

>  <URL> (2,005)
http://www.selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/04212015112D

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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,006)
3036

>  <Formula> (2,006)
C19H25ClN6O

>  <MolWeight> (2,006)
388.8944

>  <Cat> (2,006)
S7793

>  <Name> (2,006)
Purvalanol A

>  <Synonyms> (2,006)
N/A

>  <Target> (2,006)
CDK

>  <Form> (2,006)
Free Base

>  <CAS> (2,006)
212844-53-6

>  <URL> (2,006)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,007)
3037

>  <Formula> (2,007)
C24H25N5O4

>  <MolWeight> (2,007)
447.4864

>  <Cat> (2,007)
S7003

>  <Name> (2,007)
AZD2932

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
PDGFR

>  <Form> (2,007)
Free Base

>  <CAS> (2,007)
883986-34-3

>  <URL> (2,007)
http://www.selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,008)
3038

>  <Formula> (2,008)
C9H8N2O2

>  <MolWeight> (2,008)
176.17202

>  <Cat> (2,008)
S7730

>  <Name> (2,008)
NU1025

>  <Synonyms> (2,008)
NSC 696807

>  <Target> (2,008)
PARP

>  <Form> (2,008)
Free Base

>  <CAS> (2,008)
90417-38-2

>  <URL> (2,008)
http://www.selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/04212015112D

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MMP

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154039-60-8

>  <URL> (2,009)
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$$$$
Anisomycin.cdx
csChFnd80/04212015112D

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Flagecidin 

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JNK

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Free Base

>  <CAS> (2,010)
22862-76-6

>  <URL> (2,010)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/04212015112D

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mTOR

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Free Base

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326914-06-1

>  <URL> (2,011)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/04212015112D

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ERK

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1435488-37-1

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SU6656.cdx
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Src

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Free Base

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330161-87-0

>  <URL> (2,013)
http://www.selleckchem.com/products/su6656.html

$$$$
A-438079 HCl.cdx
csChFnd80/04212015112D

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A-438079 HCl

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N/A

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P2 Receptor

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Hydrochloride

>  <CAS> (2,014)
899431-18-6

>  <URL> (2,014)
http://www.selleckchem.com/products/a-438079-hcl.html

$$$$
KNK437.cdx
csChFnd80/04212015112D

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (2,015)
218924-25-5

>  <URL> (2,015)
http://www.selleckchem.com/products/knk437.html

$$$$
cyclo(RGDfK).cdx
csChFnd80/04212015112D

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301836-43-1

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http://www.selleckchem.com/products/d-4476.html

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>  <Mol_ID> (2,018)
3048

>  <Formula> (2,018)
C25H25ClN6O4S

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Pilaralisib (XL147)

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
PI3K

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
934526-89-3

>  <URL> (2,018)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
AT7519 HCl.cdx
csChFnd80/04212015112D

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3050

>  <Formula> (2,019)
C16H18Cl3N5O2

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418.70542

>  <Cat> (2,019)
S7808

>  <Name> (2,019)
AT7519 HCl

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
CDK

>  <Form> (2,019)
Hydrochloride

>  <CAS> (2,019)
902135-91-5

>  <URL> (2,019)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
ARRY-614.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,020)
3052

>  <Formula> (2,020)
C31H33FN6O3

>  <MolWeight> (2,020)
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>  <Cat> (2,020)
S7799

>  <Name> (2,020)
Pexmetinib (ARRY-614)

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
p38 MAPK

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
945614-12-0

>  <URL> (2,020)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
LY3009120.cdx
csChFnd80/04212015112D

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926259-99-6

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    8.3395    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3395    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4017    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 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  8  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  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
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,026)
3059

>  <Formula> (2,026)
C21H21F3IN3O2

>  <MolWeight> (2,026)
531.3100196

>  <Cat> (2,026)
S8041

>  <Name> (2,026)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (2,026)
XL518

>  <Target> (2,026)
MEK

>  <Form> (2,026)
Free Base

>  <CAS> (2,026)
934660-93-2

>  <URL> (2,026)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  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
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
3060

>  <Formula> (2,027)
C21H22Cl2N4O2

>  <MolWeight> (2,027)
433.33098

>  <Cat> (2,027)
S7854

>  <Name> (2,027)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
ERK

>  <Form> (2,027)
Free Base

>  <CAS> (2,027)
869886-67-9

>  <URL> (2,027)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/04212015112D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    9.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    9.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    6.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   11.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8491    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9624    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5282    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5498    4.6580    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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  6 10  1  0  0  0  0
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 18 28  1  0  0  0  0
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 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 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
3061

>  <Formula> (2,028)
C21H29N6O5P

>  <MolWeight> (2,028)
476.465921

>  <Cat> (2,028)
S7856

>  <Name> (2,028)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Reverse Transcriptase

>  <Form> (2,028)
Free Base

>  <CAS> (2,028)
379270-37-8

>  <URL> (2,028)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/04212015112D

 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
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 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 20  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 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 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 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,029)
3062

>  <Formula> (2,029)
C24H24N6O2S3

>  <MolWeight> (2,029)
524.68136

>  <Cat> (2,029)
S7753

>  <Name> (2,029)
BPTES

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Glutaminase

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
314045-39-1

>  <URL> (2,029)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/04212015112D

 30 34  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
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M  END
>  <Mol_ID> (2,030)
3063

>  <Formula> (2,030)
C24H25N5O

>  <MolWeight> (2,030)
399.4882

>  <Cat> (2,030)
S7840

>  <Name> (2,030)
Dorsomorphin (Compound C)

>  <Synonyms> (2,030)
Compound C, BML-275

>  <Target> (2,030)
AMPK

>  <Form> (2,030)
Free Base

>  <CAS> (2,030)
866405-64-3

>  <URL> (2,030)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
E3330.cdx
csChFnd80/04212015112D

 27 27  0  0  0  0  0  0  0  0999 V2000
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  1  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,031)
3065

>  <Formula> (2,031)
C21H30O6

>  <MolWeight> (2,031)
378.4593

>  <Cat> (2,031)
S7445

>  <Name> (2,031)
E3330

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
DNA/RNA Synthesis

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
136164-66-4

>  <URL> (2,031)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,032)
3066

>  <Formula> (2,032)
C25H28ClNO2

>  <MolWeight> (2,032)
409.94832

>  <Cat> (2,032)
S7839

>  <Name> (2,032)
Endoxifen HCl

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
Estrogen/progestogen Receptor

>  <Form> (2,032)
Hydrochloride

>  <CAS> (2,032)
1032008-74-4

>  <URL> (2,032)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/04212015112D

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Cilengitide trifluoroacetate

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EMD 121974, NSC 707544

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Integrin

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Trifluoroacetat

>  <CAS> (2,033)
188968-51-6

>  <URL> (2,033)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

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KC7F2.cdx
csChFnd80/04212015112D

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3068

>  <Formula> (2,034)
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>  <Cat> (2,034)
S7946

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KC7F2

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
HIF

>  <Form> (2,034)
Free Base

>  <CAS> (2,034)
927822-86-4

>  <URL> (2,034)
http://www.selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/04212015112D

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S7975

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Favipiravir (T-705)

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N/A

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DNA/RNA Synthesis

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Free Base

>  <CAS> (2,035)
259793-96-9

>  <URL> (2,035)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/04212015112D

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3070

>  <Formula> (2,036)
C26H28N4O3

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444.52552

>  <Cat> (2,036)
S7921

>  <Name> (2,036)
DEL-22379

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
ERK

>  <Form> (2,036)
Free Base

>  <CAS> (2,036)
181223-80-3

>  <URL> (2,036)
http://www.selleckchem.com/products/del-22379.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/04212015112D

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>  <Formula> (2,037)
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Napabucasin

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N/A

>  <Target> (2,037)
STAT

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
83280-65-3

>  <URL> (2,037)
http://www.selleckchem.com/products/napabucasin-bbi608.html

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STF-31.cdx
csChFnd80/04212015112D

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Sotagliflozin (LX4211)

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
SGLT

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
1018899-04-1

>  <URL> (2,050)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
FIIN-2.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,051)
3086

>  <Formula> (2,051)
C35H38N8O4

>  <MolWeight> (2,051)
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>  <Cat> (2,051)
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>  <Name> (2,051)
FIIN-2

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
FGFR

>  <Form> (2,051)
Free Base

>  <CAS> (2,051)
1633044-56-0

>  <URL> (2,051)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,052)
3088

>  <Formula> (2,052)
C29H33FN2O4

>  <MolWeight> (2,052)
492.5817232

>  <Cat> (2,052)
S8067

>  <Name> (2,052)
Vorapaxar (SCH 530348)

>  <Synonyms> (2,052)
SCH 530348, MK-5348

>  <Target> (2,052)
Protease-activated Receptor

>  <Form> (2,052)
Free Base

>  <CAS> (2,052)
618385-01-6

>  <URL> (2,052)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
ORY-1001.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,053)
3090

>  <Formula> (2,053)
C15H24Cl2N2

>  <MolWeight> (2,053)
303.27046

>  <Cat> (2,053)
S7795

>  <Name> (2,053)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
Histone Demethylase

>  <Form> (2,053)
Dihydrochloride

>  <CAS> (2,053)
1431326-61-2

>  <URL> (2,053)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/04212015112D

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1802088-50-1

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459147-39-8

>  <URL> (2,058)
http://www.selleckchem.com/products/sw033291.html

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CB-5083.cdx
csChFnd80/04212015112D

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ATPase

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1542705-92-9

>  <URL> (2,059)
http://www.selleckchem.com/products/cb-5083.html

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Fumagillin.cdx
csChFnd80/04212015112D

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23110-15-8

>  <URL> (2,060)
http://www.selleckchem.com/products/fumagillin.html

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>  <URL> (2,061)
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C24H20Cl2FN5O2

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VX-11e

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VTX-11e, Vertex-11e

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ERK

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Free Base

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896720-20-0

>  <URL> (2,062)
http://www.selleckchem.com/products/vx-11e.html

$$$$
AZD3759.cdx
csChFnd80/04212015112D

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AZD3759

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>  <Target> (2,063)
EGFR

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
1626387-80-1

>  <URL> (2,063)
http://www.selleckchem.com/products/azd3759.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/04212015112D

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3106

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C13H14N6O

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>  <Name> (2,064)
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PI3K

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934493-76-2

>  <URL> (2,064)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/04212015112D

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>  <Formula> (2,065)
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>  <Cat> (2,065)
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Mitomycin C

>  <Synonyms> (2,065)
N/A
N/A
N/A

>  <Target> (2,065)
DNA/RNA Synthesis

>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
18451

>  <URL> (2,065)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/04212015112D

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Bcr-Abl

>  <Form> (2,070)
Free Base

>  <CAS> (2,070)
926037-48-1

>  <URL> (2,070)
http://www.selleckchem.com/products/radotinib.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,071)
3114

>  <Formula> (2,071)
C15H23ClFN3O4S

>  <MolWeight> (2,071)
395.8772232

>  <Cat> (2,071)
S7995

>  <Name> (2,071)
Ripasudil (K-115)

>  <Synonyms> (2,071)
N/A

>  <Target> (2,071)
ROCK

>  <Form> (2,071)
Hydrochloride dihydrate

>  <CAS> (2,071)
887375-67-9

>  <URL> (2,071)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,072)
3115

>  <Formula> (2,072)
C7H12N2S2

>  <MolWeight> (2,072)
188.31358

>  <Cat> (2,072)
S7947

>  <Name> (2,072)
PX-12

>  <Synonyms> (2,072)
N/A

>  <Target> (2,072)
Thioredoxin

>  <Form> (2,072)
Free Base

>  <CAS> (2,072)
141400-58-0

>  <URL> (2,072)
http://www.selleckchem.com/products/px-12.html

$$$$
K03861.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,073)
3116

>  <Formula> (2,073)
C24H26F3N7O2

>  <MolWeight> (2,073)
501.5041496

>  <Cat> (2,073)
S8100

>  <Name> (2,073)
K03861

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
CDK

>  <Form> (2,073)
Free Base

>  <CAS> (2,073)
853299-07-7

>  <URL> (2,073)
http://www.selleckchem.com/products/k03861.html

$$$$
SGC707.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,074)
3118

>  <Formula> (2,074)
C16H18N4O2

>  <MolWeight> (2,074)
298.33972

>  <Cat> (2,074)
S7832

>  <Name> (2,074)
SGC707

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
Histone Methyltransferase

>  <Form> (2,074)
Free Base

>  <CAS> (2,074)
1687736-54-4

>  <URL> (2,074)
http://www.selleckchem.com/products/sgc707.html

$$$$
GNF-7.cdx
csChFnd80/04212015112D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  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
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 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
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
3119

>  <Formula> (2,075)
C28H24F3N7O2

>  <MolWeight> (2,075)
547.5310696

>  <Cat> (2,075)
S8140

>  <Name> (2,075)
GNF-7

>  <Synonyms> (2,075)
N/A

>  <Target> (2,075)
Bcr-Abl

>  <Form> (2,075)
Free Base

>  <CAS> (2,075)
839706-07-9

>  <URL> (2,075)
http://www.selleckchem.com/products/gnf-7.html

$$$$
Cucurbitacin B.cdx
csChFnd80/04212015112D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0134    4.3256    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  5  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
3121

>  <Formula> (2,076)
C32H46O8

>  <MolWeight> (2,076)
558.70284

>  <Cat> (2,076)
S8165

>  <Name> (2,076)
Cucurbitacin B

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Microtubule Associated

>  <Form> (2,076)
Free Base

>  <CAS> (2,076)
6199-67-3

>  <URL> (2,076)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/04212015112D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    1.2124    6.3000    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 O   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
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  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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    7.2746    1.4000    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
3122

>  <Formula> (2,077)
C21H28FN3O7

>  <MolWeight> (2,077)
453.4613232

>  <Cat> (2,077)
S8102

>  <Name> (2,077)
Z-VAD(OH)-FMK

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
Caspase

>  <Form> (2,077)
Free Base

>  <CAS> (2,077)
161401-82-7

>  <URL> (2,077)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 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
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   12.1244    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
   14.5492    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  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
3123

>  <Formula> (2,078)
C19H15Br2N3O3

>  <MolWeight> (2,078)
493.1487

>  <Cat> (2,078)
S8094

>  <Name> (2,078)
GlyH-101

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
CFTR

>  <Form> (2,078)
Free Base

>  <CAS> (2,078)
328541-79-3

>  <URL> (2,078)
http://www.selleckchem.com/products/glyh-101.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.8918    2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1573    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3134    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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HIF

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1154028-82-6

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ROCK

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911417-87-3

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http://www.selleckchem.com/products/kd025-(slx-2119).html

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Hydroxylase

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Free Base

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199666-03-0

>  <URL> (2,081)
http://www.selleckchem.com/products/ro-61-8048.html

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ATM/ATR

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1198097-97-0

>  <URL> (2,082)
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Histone Demethylase

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1401966-69-5

>  <URL> (2,083)
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Adenosine Receptor

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>  <CAS> (2,084)
160098-96-4

>  <URL> (2,084)
http://www.selleckchem.com/products/sch58261.html

$$$$
Q-VD-OPh.cdx
csChFnd80/04212015112D

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>  <Name> (2,085)
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>  <Synonyms> (2,085)
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>  <Target> (2,085)
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>  <Form> (2,085)
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>  <CAS> (2,085)
1135695-98-5

>  <URL> (2,085)
http://www.selleckchem.com/products/q-vd-oph.html

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STA-21.cdx
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STAT

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Free Base

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111540-00-2

>  <URL> (2,086)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04212015112D

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>  <Target> (2,088)
Histone Methyltransferase

>  <Form> (2,088)
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>  <CAS> (2,088)
1831110-54-3

>  <URL> (2,088)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/04212015112D

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mTOR

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Free Base

>  <CAS> (2,089)
1228013-30-6

>  <URL> (2,089)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/04212015112D

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3136

>  <Formula> (2,090)
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>  <MolWeight> (2,090)
696.83992

>  <Cat> (2,090)
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>  <Name> (2,090)
Chaetocin

>  <Synonyms> (2,090)
N/A

>  <Target> (2,090)
Histone Methyltransferase

>  <Form> (2,090)
Free Base

>  <CAS> (2,090)
28097-03-2

>  <URL> (2,090)
http://www.selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/04212015112D

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Pimavanserin

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ACP-103

>  <Target> (2,091)
5-HT Receptor

>  <Form> (2,091)
Tartrate

>  <CAS> (2,091)
706782-28-7

>  <URL> (2,091)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/04212015112D

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BEC Hydrochloride

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N/A

>  <Target> (2,092)
Others

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hydrochloride salt

>  <CAS> (2,092)
222638-67-7

>  <URL> (2,092)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,093)
3139

>  <Formula> (2,093)
C21H24F3N5O5S

>  <MolWeight> (2,093)
515.5059696

>  <Cat> (2,093)
S7339

>  <Name> (2,093)
AZD3965

>  <Synonyms> (2,093)
N/A

>  <Target> (2,093)
Others

>  <Form> (2,093)
Free Base

>  <CAS> (2,093)
1448671-31-5

>  <URL> (2,093)
http://www.selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,094)
3140

>  <Formula> (2,094)
C29H33NO5

>  <MolWeight> (2,094)
475.57602

>  <Cat> (2,094)
S7911

>  <Name> (2,094)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
PD-1/PD-L1

>  <Form> (2,094)
Free Base

>  <CAS> (2,094)
1675201-83-8

>  <URL> (2,094)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/04212015112D

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1627710-50-2

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http://www.selleckchem.com/products/ljh685.html

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Akt

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1047634-65-0

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Wnt/beta-catenin

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853220-52-7(free-base)

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256373-96-3

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JAK

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Free Base

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1640292-55-2

>  <URL> (2,103)
http://www.selleckchem.com/products/oclacitinib-maleate.html

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GLUT1

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>  <CAS> (2,104)
1223397-11-2

>  <URL> (2,104)
http://www.selleckchem.com/products/wzb117.html

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csChFnd80/04212015112D

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>  <Formula> (2,105)
C17H12Cl2F3N7O2S

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>  <Target> (2,105)
Raf

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
1096708-71-2

>  <URL> (2,105)
http://www.selleckchem.com/products/mln2480.html

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>  <Name> (2,106)
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>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
Epigenetic Reader Domain

>  <Form> (2,106)
Hydrochloride

>  <URL> (2,106)
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 26 19  1  1  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,107)
3157

>  <Formula> (2,107)
C26H23N7O2

>  <MolWeight> (2,107)
465.50652

>  <Cat> (2,107)
S8116

>  <Name> (2,107)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
BTK

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
1420477-60-6

>  <URL> (2,107)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,108)
3159

>  <Formula> (2,108)
C22H28N4O2

>  <MolWeight> (2,108)
380.48332

>  <Cat> (2,108)
S8111

>  <Name> (2,108)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (2,108)
EPZ015866, GSK3203591

>  <Target> (2,108)
Histone Methyltransferase

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
1616391-87-7

>  <URL> (2,108)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/04212015112D

 36 38  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
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
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 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
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 27 35  2  0  0  0  0
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M  END
>  <Mol_ID> (2,109)
3161

>  <Formula> (2,109)
C21H20F7N3O4S

>  <MolWeight> (2,109)
543.4550224

>  <Cat> (2,109)
S8219

>  <Name> (2,109)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (2,109)
RG1678, RO-4917838

>  <Target> (2,109)
GlyT

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
845614-11-1

>  <URL> (2,109)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
AS1842856.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,110)
3163

>  <Formula> (2,110)
C18H22FN3O3

>  <MolWeight> (2,110)
347.3839832

>  <Cat> (2,110)
S8222

>  <Name> (2,110)
AS1842856

>  <Synonyms> (2,110)
N/A

>  <Target> (2,110)
Others

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
836620-48-5

>  <URL> (2,110)
http://www.selleckchem.com/products/as1842856.html

$$$$
HLCL-61.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,111)
3164

>  <Formula> (2,111)
C23H25ClN2O

>  <MolWeight> (2,111)
380.9104

>  <Cat> (2,111)
S8209

>  <Name> (2,111)
HLCL-61 hydrochloride

>  <Synonyms> (2,111)
HLCL61

>  <Target> (2,111)
Histone Methyltransferase

>  <Form> (2,111)
Hydrochloride

>  <CAS> (2,111)
1158279-20-9

>  <URL> (2,111)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,112)
3165

>  <Formula> (2,112)
C22H22F3N3O3S2

>  <MolWeight> (2,112)
497.5535896

>  <Cat> (2,112)
S7835

>  <Name> (2,112)
I-BRD9 (GSK602)

>  <Synonyms> (2,112)
GSK602

>  <Target> (2,112)
Epigenetic Reader Domain

>  <Form> (2,112)
Free Base

>  <CAS> (2,112)
1714146-59-4

>  <URL> (2,112)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,113)
3166

>  <Formula> (2,113)
C17H17N7

>  <MolWeight> (2,113)
319.36378

>  <Cat> (2,113)
S7683

>  <Name> (2,113)
PIK-III

>  <Synonyms> (2,113)
VPS34-IN2

>  <Target> (2,113)
Autophagy

>  <Form> (2,113)
Free Base

>  <CAS> (2,113)
1383716-40-2

>  <URL> (2,113)
http://www.selleckchem.com/products/pik-iii.html

$$$$
RSL3.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,114)
3168

>  <Formula> (2,114)
C23H21ClN2O5

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440.87624

>  <Cat> (2,114)
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>  <Name> (2,114)
RSL3

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N/A

>  <Target> (2,114)
Ferroptosis

>  <Form> (2,114)
Free Base

>  <CAS> (2,114)
1219810-16-8

>  <URL> (2,114)
http://www.selleckchem.com/products/rsl3.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/04212015112D

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C23H36N2O4

>  <MolWeight> (2,115)
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>  <Cat> (2,115)
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>  <Name> (2,115)
Eliglustat (Tartrate)

>  <Synonyms> (2,115)
GENZ-112638

>  <Target> (2,115)
Others

>  <Form> (2,115)
Tartrate

>  <CAS> (2,115)
491833-29-5

>  <URL> (2,115)
http://www.selleckchem.com/products/eliglustat-tartrate.html

$$$$
ML264.cdx
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185039-89-8

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ERK

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Free Base

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839707-37-8

>  <URL> (2,120)
http://www.selleckchem.com/products/pluripotin-sc1.html

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N/A

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Dehydrogenase

>  <Form> (2,121)
Free Base

>  <CAS> (2,121)
1446502-11-9

>  <URL> (2,121)
http://www.selleckchem.com/products/ag-221-enasidenib.html

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SB366791.cdx
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N/A

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TRPV

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472981-92-3

>  <URL> (2,122)
http://www.selleckchem.com/products/sb366791.html

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847591-62-2

>  <URL> (2,123)
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M  END
>  <Mol_ID> (2,127)
3186

>  <Formula> (2,127)
C42H88N14O36S3

>  <MolWeight> (2,127)
1461.41532

>  <Cat> (2,127)
S4523

>  <Name> (2,127)
Dihydrostreptomycin sulfate

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
Antifection

>  <Form> (2,127)
1.5Sulfate

>  <CAS> (2,127)
5490-27-7

>  <URL> (2,127)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
SCR7.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,128)
3187

>  <Formula> (2,128)
C18H12N4OS

>  <MolWeight> (2,128)
332.37908

>  <Cat> (2,128)
S7742

>  <Name> (2,128)
SCR7

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
DNA/RNA Synthesis

>  <Form> (2,128)
Free Base

>  <CAS> (2,128)
14892-97-8

>  <URL> (2,128)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/04212015112D

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A   35
xHCl
M  END
>  <Mol_ID> (2,129)
3188

>  <Formula> (2,129)
C26H36N6O2R

>  <MolWeight> (2,129)
464.60304

>  <Cat> (2,129)
S7948

>  <Name> (2,129)
MRT67307 HCl

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
I¦ÊB/IKK

>  <Form> (2,129)
hydrochloride

>  <CAS> (2,129)
1190378-57-4 (free-base)

>  <URL> (2,129)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/04212015112D

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XHCl
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Autophagy

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1190379-70-4 (free base)

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N/A

>  <URL> (2,131)
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BI-78D3

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JNK

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Free Base

>  <CAS> (2,132)
883065-90-5

>  <URL> (2,132)
http://www.selleckchem.com/products/bi-78d3.html

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Serine Protease

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127373-66-4

>  <URL> (2,133)
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36589-58-9

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1883429-21-7

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1527503-11-2

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PI3K

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1254036-66-2

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    2.3451    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.8321    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4072    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,144)
3212

>  <Formula> (2,144)
C22H27ClN2O3

>  <MolWeight> (2,144)
402.91438

>  <Cat> (2,144)
S7999

>  <Name> (2,144)
SKF96365

>  <Synonyms> (2,144)
N/A

>  <Target> (2,144)
Calcium Channel

>  <Form> (2,144)
Hydrochloride

>  <CAS> (2,144)
130495-35-1

>  <URL> (2,144)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    3.6536    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
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
3215

>  <Formula> (2,145)
C7H9ClN2O

>  <MolWeight> (2,145)
172.61216

>  <Cat> (2,145)
S4575

>  <Name> (2,145)
Pralidoxime (chloride)

>  <Synonyms> (2,145)
2-PAM (chloride)

>  <Target> (2,145)
AChR

>  <Form> (2,145)
Free Base

>  <CAS> (2,145)
51-15-0

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

$$$$
NQDI-1.cdx
csChFnd80/04212015112D

 24 27  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
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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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 17 15  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
3217

>  <Formula> (2,146)
C19H13NO4

>  <MolWeight> (2,146)
319.31082

>  <Cat> (2,146)
S8289

>  <Name> (2,146)
NQDI-1

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
Caspase

>  <Form> (2,146)
Free Base

>  <CAS> (2,146)
175026-96-7

>  <URL> (2,146)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,147)
3219

>  <Formula> (2,147)
C11H14N4O4

>  <MolWeight> (2,147)
266.25326

>  <Cat> (2,147)
S8095

>  <Name> (2,147)
Tubercidin

>  <Synonyms> (2,147)
7-deaza-adenosine

>  <Target> (2,147)
DNA/RNA Synthesis

>  <Form> (2,147)
Free Base

>  <CAS> (2,147)
69-33-0

>  <URL> (2,147)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/04212015112D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,148)
3221

>  <Formula> (2,148)
C6H15ClF2N2O3

>  <MolWeight> (2,148)
236.6447064

>  <Cat> (2,148)
S4582

>  <Name> (2,148)
Eflornithine hydrochloride hydrate

>  <Synonyms> (2,148)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,148)
Decarboxylase

>  <Form> (2,148)
hydrochloride hydrate

>  <CAS> (2,148)
96020-91-6

>  <URL> (2,148)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
Kobe0065.cdx
csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,149)
3223

>  <Formula> (2,149)
C15H11ClF3N5O4S

>  <MolWeight> (2,149)
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>  <Target> (2,149)
Rho

>  <Form> (2,149)
Free Base

>  <CAS> (2,149)
436133-68-5

>  <URL> (2,149)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,150)
3224

>  <Formula> (2,150)
C27H34ClNO2S

>  <MolWeight> (2,150)
472.08236

>  <Cat> (2,150)
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>  <Name> (2,150)
MK-886 (L-663,536)

>  <Synonyms> (2,150)
L-663536

>  <Target> (2,150)
Lipoxygenase

>  <Form> (2,150)
Free Base

>  <CAS> (2,150)
118414-82-7

>  <URL> (2,150)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/04212015112D

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3225

>  <Formula> (2,151)
C26H26N6O2S

>  <MolWeight> (2,151)
486.58864

>  <Cat> (2,151)
S8294

>  <Name> (2,151)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (2,151)
BI 1482694, HM61713, HM71224

>  <Target> (2,151)
EGFR

>  <Form> (2,151)
Free Base

>  <CAS> (2,151)
1353550-13-6

>  <URL> (2,151)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/04212015112D

  6  6  0  0  0  0  0  0  0  0999 V2000
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3226

>  <Formula> (2,152)
C4H6N2

>  <MolWeight> (2,152)
82.10384

>  <Cat> (2,152)
S1717

>  <Name> (2,152)
Fomepizole (Antizol)

>  <Synonyms> (2,152)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (2,152)
5-alpha Reductase

>  <Form> (2,152)
Free Base

>  <CAS> (2,152)
7554-65-6

>  <URL> (2,152)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
IMR-1.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,153)
3228

>  <Formula> (2,153)
C15H15NO5S2

>  <MolWeight> (2,153)
353.4133

>  <Cat> (2,153)
S8280

>  <Name> (2,153)
IMR-1

>  <Synonyms> (2,153)
N/A

>  <Target> (2,153)
Gamma-secretase

>  <Form> (2,153)
Free Base

>  <CAS> (2,153)
310456-65-6

>  <URL> (2,153)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,154)
3229

>  <Formula> (2,154)
C21H22N4O2

>  <MolWeight> (2,154)
362.42498

>  <Cat> (2,154)
S8248

>  <Name> (2,154)
IQ-1

>  <Synonyms> (2,154)
N/A

>  <Target> (2,154)
Wnt/beta-catenin

>  <Form> (2,154)
Free Base

>  <CAS> (2,154)
331001-62-8

>  <URL> (2,154)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/04212015112D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,155)
3230

>  <Formula> (2,155)
C11H13IN4O4

>  <MolWeight> (2,155)
392.14979

>  <Cat> (2,155)
S8314

>  <Name> (2,155)
5-Iodotubercidin

>  <Synonyms> (2,155)
NSC 113939, 5-ITu

>  <Target> (2,155)
Adenosine Receptor

>  <Form> (2,155)
Free Base

>  <CAS> (2,155)
24386-93-4

>  <URL> (2,155)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,156)
3232

>  <Formula> (2,156)
C20H25NO2S2

>  <MolWeight> (2,156)
375.548

>  <Cat> (2,156)
S4675

>  <Name> (2,156)
Tiagabine

>  <Synonyms> (2,156)
Gabitril, NO050328, NO328, TGB

>  <Target> (2,156)
GABA Receptor

>  <Form> (2,156)
Free Base

>  <CAS> (2,156)
115103-54-3

>  <URL> (2,156)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,157)
3233

>  <Formula> (2,157)
C22H30N6O4S

>  <MolWeight> (2,157)
474.5764

>  <Cat> (2,157)
S4684

>  <Name> (2,157)
Sildenafil

>  <Synonyms> (2,157)
Revatio, UK-92480, Viagra

>  <Target> (2,157)
PDE

>  <Form> (2,157)
Free Base

>  <CAS> (2,157)
139755-83-2

>  <URL> (2,157)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,158)
3234

>  <Formula> (2,158)
C17H19ClN4O

>  <MolWeight> (2,158)
330.81196

>  <Cat> (2,158)
S4694

>  <Name> (2,158)
Alosetron Hydrochloride

>  <Synonyms> (2,158)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (2,158)
5-HT Receptor

>  <Form> (2,158)
hydrochloride

>  <CAS> (2,158)
122852-69-1

>  <URL> (2,158)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/04212015112D

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 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
3235

>  <Formula> (2,159)
C30H32F6N4O

>  <MolWeight> (2,159)
578.5916992

>  <Cat> (2,159)
S4654

>  <Name> (2,159)
Netupitant

>  <Synonyms> (2,159)
CID6451149, CID 6451149, CID-6451149

>  <Target> (2,159)
Substance P

>  <Form> (2,159)
Free Base

>  <CAS> (2,159)
290297-26-6

>  <URL> (2,159)
http://www.selleckchem.com/products/netupitant.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/04212015112D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
3237

>  <Formula> (2,160)
C18H27N3O6S3

>  <MolWeight> (2,160)
477.61848

>  <Cat> (2,160)
S7762

>  <Name> (2,160)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
Microtubule Associated

>  <Form> (2,160)
Dimesylate

>  <CAS> (2,160)
1236208-20-0

>  <URL> (2,160)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04212015112D

 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
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   20.6268    3.7408    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  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
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M  END
>  <Mol_ID> (2,161)
3238

>  <Formula> (2,161)
C29H50O2

>  <MolWeight> (2,161)
430.7061

>  <Cat> (2,161)
S4686

>  <Name> (2,161)
Vitamin E

>  <Synonyms> (2,161)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,161)
COX,VEGFR

>  <Form> (2,161)
Free Base

>  <CAS> (2,161)
21590

>  <URL> (2,161)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
CCF642.cdx
csChFnd80/04212015112D

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  3  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
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 11 15  2  0  0  0  0
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 19 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
3240

>  <Formula> (2,162)
C15H10N2O4S3

>  <MolWeight> (2,162)
378.4459

>  <Cat> (2,162)
S8281

>  <Name> (2,162)
CCF642

>  <Synonyms> (2,162)
AC1LYELL

>  <Target> (2,162)
Thioredoxin

>  <Form> (2,162)
Free Base

>  <CAS> (2,162)
346640-08-2

>  <URL> (2,162)
http://www.selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,163)
3241

>  <Formula> (2,163)
C26H27F4N3O7

>  <MolWeight> (2,163)
569.5020928

>  <Cat> (2,163)
S7775

>  <Name> (2,163)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (2,163)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (2,163)
Caspase

>  <Form> (2,163)
Free Base

>  <CAS> (2,163)
254750-02-2

>  <URL> (2,163)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,164)
3243

>  <Formula> (2,164)
C15H10O4

>  <MolWeight> (2,164)
254.2375

>  <Cat> (2,164)
S8319

>  <Name> (2,164)
7,8-Dihydroxyflavone

>  <Synonyms> (2,164)
7,8-DHF

>  <Target> (2,164)
Trk receptor

>  <Form> (2,164)
Free Base

>  <CAS> (2,164)
38183-03-8

>  <URL> (2,164)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,165)
3244

>  <Formula> (2,165)
C26H28N4O4S

>  <MolWeight> (2,165)
492.58992

>  <Cat> (2,165)
S7625

>  <Name> (2,165)
MK-4827(Niraparib) tosylate

>  <Synonyms> (2,165)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (2,165)
PARP

>  <Form> (2,165)
4-?methylbenzen

>  <CAS> (2,165)
1038915-73-9

>  <URL> (2,165)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,166)
3246

>  <Formula> (2,166)
C13H7Cl2N3O

>  <MolWeight> (2,166)
292.12018

>  <Cat> (2,166)
S8323

>  <Name> (2,166)
ITSA-1 (ITSA1)

>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
HDAC

>  <Form> (2,166)
Free Base

>  <CAS> (2,166)
200626-61-5

>  <URL> (2,166)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/04212015112D

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LY3023414

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GTPL8918

>  <Target> (2,167)
Akt

>  <Form> (2,167)
Free Base

>  <CAS> (2,167)
1386874-06-1

>  <URL> (2,167)
http://www.selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/04212015112D

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>  <Formula> (2,168)
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S8302

>  <Name> (2,168)
SR-12813

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
HMG-CoA Reductase

>  <Form> (2,168)
Free Base

>  <CAS> (2,168)
126411-39-0

>  <URL> (2,168)
http://www.selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,169)
3250

>  <Formula> (2,169)
C18H19BrN2S

>  <MolWeight> (2,169)
375.32586

>  <Cat> (2,169)
S8284

>  <Name> (2,169)
Fatostatin

>  <Synonyms> (2,169)
Fatostatin A

>  <Target> (2,169)
Others

>  <Form> (2,169)
hydrobromide

>  <CAS> (2,169)
298197-04-3

>  <URL> (2,169)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,170)
3251

>  <Formula> (2,170)
C24H24FN7O

>  <MolWeight> (2,170)
445.4920632

>  <Cat> (2,170)
S8292

>  <Name> (2,170)
Selonsertib (GS-4997)

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
Caspase

>  <Form> (2,170)
Free Base

>  <CAS> (2,170)
1448428-04-3

>  <URL> (2,170)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,171)
3252

>  <Formula> (2,171)
C10H12O2

>  <MolWeight> (2,171)
164.20108

>  <Cat> (2,171)
S4706

>  <Name> (2,171)
Eugenol

>  <Synonyms> (2,171)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (2,171)
Others

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
97-53-0

>  <URL> (2,171)
http://www.selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/04212015112D

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M  END
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Rivastigmine, SDZ-ENA 713, Exelon

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AChR

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Free Base

>  <CAS> (2,172)
123441-03-2

>  <URL> (2,172)
http://www.selleckchem.com/products/rivastigmine.html

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>  <Mol_ID> (2,173)
3254

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C23H22N4O3S2

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466.57578

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S8299

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HA15

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N/A

>  <Target> (2,173)
Others

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Free Base

>  <CAS> (2,173)
1609402-14-3

>  <URL> (2,173)
http://www.selleckchem.com/products/ha15.html

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Epoxomicin.cdx
csChFnd80/04212015112D

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>  <Formula> (2,174)
C28H50N4O7

>  <MolWeight> (2,174)
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>  <Cat> (2,174)
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>  <Name> (2,174)
Epoxomicin (BU-4061T)

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Proteasome

>  <Form> (2,174)
Free Base

>  <CAS> (2,174)
134381-21-8

>  <URL> (2,174)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

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M  END
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>  <Formula> (2,175)
R

>  <Cat> (2,175)
S7377

>  <Name> (2,175)
Aprotinin

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N/A

>  <Target> (2,175)
Serine Protease

>  <CAS> (2,175)
9087-70-1

>  <URL> (2,175)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04212015112D

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Verubecestat (MK-8931) Trifluoroacetat

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MK-8931

>  <Target> (2,176)
BACE

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Trifluoroacetat

>  <CAS> (2,176)
1286770-55-5(free base)

>  <URL> (2,176)
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cAMP

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17318-31-9

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169939-93-9

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  1  2  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (2,182)
3265

>  <Formula> (2,182)
C28H28ClN3O3

>  <MolWeight> (2,182)
489.99322

>  <Cat> (2,182)
S7959

>  <Name> (2,182)
SIS3 HCl

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
TGF-beta/Smad

>  <Form> (2,182)
hydrochloride

>  <CAS> (2,182)
521984-48-5

>  <URL> (2,182)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,183)
3266

>  <Formula> (2,183)
C24H24F5N5O

>  <MolWeight> (2,183)
493.472276

>  <Cat> (2,183)
S8200

>  <Name> (2,183)
MK-4101

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Hedgehog/Smoothened

>  <Form> (2,183)
Free Base

>  <CAS> (2,183)
935273-79-3

>  <URL> (2,183)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,184)
3267

>  <Formula> (2,184)
C12H15N2O11V

>  <MolWeight> (2,184)
414.1958

>  <Cat> (2,184)
S8174

>  <Name> (2,184)
VO-Ohpic trihydrate

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
Others

>  <Form> (2,184)
trihydrate

>  <CAS> (2,184)
476310-60-8

>  <URL> (2,184)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/04212015112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,185)
3270

>  <Formula> (2,185)
C8H12O4

>  <MolWeight> (2,185)
172.17848

>  <Cat> (2,185)
S4712

>  <Name> (2,185)
Diethylmaleate

>  <Target> (2,185)
Others

>  <Form> (2,185)
Free Base

>  <CAS> (2,185)
141-05-9

>  <URL> (2,185)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/04212015112D

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1883429-22-8

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1942114-09-1

>  <URL> (2,187)
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KYA1797K

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N/A

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Wnt/beta-catenin

>  <Form> (2,191)
potassium salt

>  <CAS> (2,191)
1956356-56-1

>  <URL> (2,191)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,192)
3277

>  <Formula> (2,192)
C22H31N9O3

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469.54004

>  <Cat> (2,192)
S7966

>  <Name> (2,192)
AZD8835

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
PI3K

>  <Form> (2,192)
Free Base

>  <CAS> (2,192)
1620576-64-8

>  <URL> (2,192)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,193)
3278

>  <Formula> (2,193)
C18H15N5O6S2

>  <MolWeight> (2,193)
461.4716

>  <Cat> (2,193)
S8251

>  <Name> (2,193)
Necrosulfonamide

>  <Synonyms> (2,193)
N/A

>  <Target> (2,193)
Others

>  <Form> (2,193)
Free Base

>  <CAS> (2,193)
1360614-48-7

>  <URL> (2,193)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/04212015112D

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3279

>  <Formula> (2,194)
C20H20Cl2N6O3

>  <MolWeight> (2,194)
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>  <Cat> (2,194)
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>  <Name> (2,194)
BAY-61-3606

>  <Synonyms> (2,194)
N/A

>  <Target> (2,194)
Syk

>  <Form> (2,194)
dihydrochloride

>  <CAS> (2,194)
648903-57-5

>  <URL> (2,194)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/04212015112D

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DNA/RNA Synthesis

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1070773-09-9

>  <URL> (2,195)
http://www.selleckchem.com/products/rk-33.html

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2012607-27-9

>  <URL> (2,196)
http://www.selleckchem.com/products/wnk463.html

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LOXO-101.cdx
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sulfate

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1223405-08-0

>  <URL> (2,197)
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Free Base

>  <CAS> (2,198)
1790895-25-8

>  <URL> (2,198)
http://www.selleckchem.com/products/cemmec13.html

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>  <Mol_ID> (2,199)
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>  <Formula> (2,199)
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RHPS 4 methosulfate

>  <Synonyms> (2,199)
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Telomerase

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methyl sulfate

>  <CAS> (2,199)
390362-78-4

>  <URL> (2,199)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
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>  <Name> (2,200)
APS-2-79 HCl

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
MEK

>  <Form> (2,200)
hydrochloride

>  <CAS> (2,200)
2002381-31-7

>  <URL> (2,200)
http://www.selleckchem.com/products/aps-2-79.html

$$$$
NSC228155.cdx
csChFnd80/04212015112D

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>  <Formula> (2,201)
C11H6N4O4S

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S8312

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NSC228155

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
EGFR

>  <Form> (2,201)
Free Base

>  <CAS> (2,201)
113104-25-9

>  <URL> (2,201)
http://www.selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
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>  <Formula> (2,202)
C21H30Cl2N2O3

>  <MolWeight> (2,202)
429.3805

>  <Cat> (2,202)
S8324

>  <Name> (2,202)
ZK756326 2HCl

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
CXCR

>  <Form> (2,202)
Dihydrochloride

>  <CAS> (2,202)
874911-96-3

>  <URL> (2,202)
http://www.selleckchem.com/products/zk756326.html

$$$$
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3289

>  <Formula> (2,203)
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>  <MolWeight> (2,203)
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>  <Cat> (2,203)
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>  <Name> (2,203)
BMS-911543

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
JAK

>  <Form> (2,203)
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>  <CAS> (2,203)
1271022-90-2

>  <URL> (2,203)
http://www.selleckchem.com/products/bms-911543.html

$$$$
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csChFnd80/04212015112D

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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    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    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   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
    7.2746    7.7000    0.0000 H   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
  1  2  2  0  0  0  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  2  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
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,204)
3291

>  <Formula> (2,204)
C23H22O6

>  <MolWeight> (2,204)
394.41718

>  <Cat> (2,204)
S8132

>  <Name> (2,204)
Deguelin

>  <Synonyms> (2,204)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,204)
Akt

>  <Form> (2,204)
Free Base

>  <CAS> (2,204)
522-17-8

>  <URL> (2,204)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/04212015112D

  7  6  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
    3.6373    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
    1.2124    0.0000    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
    6.0622    0.0000    0.0000 O   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  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
3292

>  <Formula> (2,205)
C4H9NO2

>  <MolWeight> (2,205)
103.11976

>  <Cat> (2,205)
S4700

>  <Name> (2,205)
4-Aminobutyric acid

>  <Synonyms> (2,205)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,205)
GABA Receptor

>  <Form> (2,205)
Free Base

>  <CAS> (2,205)
20791

>  <URL> (2,205)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/04212015112D

  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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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> (2,206)
3293

>  <Formula> (2,206)
C3H7NO2

>  <MolWeight> (2,206)
89.09318

>  <Cat> (2,206)
S4702

>  <Name> (2,206)
Sarcosine

>  <Synonyms> (2,206)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (2,206)
NMDAR

>  <Form> (2,206)
Free Base

>  <CAS> (2,206)
107-97-1

>  <URL> (2,206)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/04212015112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    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
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    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
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    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
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    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
   16.9741    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  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,207)
3295

>  <Formula> (2,207)
C18H34O2

>  <MolWeight> (2,207)
282.46136

>  <Cat> (2,207)
S4707

>  <Name> (2,207)
Oleic Acid

>  <Synonyms> (2,207)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (2,207)
Others

>  <Form> (2,207)
Free Base

>  <CAS> (2,207)
112-80-1

>  <URL> (2,207)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/04212015112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    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  1  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  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  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
 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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,208)
3296

>  <Formula> (2,208)
C26H40O5

>  <MolWeight> (2,208)
432.5928

>  <Cat> (2,208)
S4709

>  <Name> (2,208)
Latanoprost

>  <Synonyms> (2,208)
Xalatan, PhXA41, PHXA-41

>  <Target> (2,208)
GPR

>  <Form> (2,208)
Free Base

>  <CAS> (2,208)
130209-82-4

>  <URL> (2,208)
http://www.selleckchem.com/products/latanoprost.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
3298

>  <Formula> (2,209)
C18H20ClN5O4S

>  <MolWeight> (2,209)
437.9005

>  <Cat> (2,209)
S7518

>  <Name> (2,209)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Topoisomerase

>  <Form> (2,209)
hydrochloride

>  <CAS> (2,209)
175519-16-1

>  <URL> (2,209)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,210)
3299

>  <Formula> (2,210)
C22H15F3N4O2

>  <MolWeight> (2,210)
424.3753096

>  <Cat> (2,210)
S8189

>  <Name> (2,210)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
VEGFR

>  <Form> (2,210)
Free Base

>  <CAS> (2,210)
861875-60-7

>  <URL> (2,210)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
CPI-637.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,211)
3301

>  <Formula> (2,211)
C22H22N6O

>  <MolWeight> (2,211)
386.44968

>  <Cat> (2,211)
S8190

>  <Name> (2,211)
CPI-637

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Epigenetic Reader Domain

>  <Form> (2,211)
Free Base

>  <CAS> (2,211)
1884712-47-3

>  <URL> (2,211)
http://www.selleckchem.com/products/cpi-637.html

$$$$
GGTI 298.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,212)
3302

>  <Formula> (2,212)
C29H34F3N3O5S

>  <MolWeight> (2,212)
593.6575696

>  <Cat> (2,212)
S7466

>  <Name> (2,212)
GGTI 298 TFA salt

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
Transferase

>  <Form> (2,212)
trifluoroacetat

>  <CAS> (2,212)
1217457-86-7

>  <URL> (2,212)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,213)
3303

>  <Formula> (2,213)
C19H20F2N4O4

>  <MolWeight> (2,213)
406.3833064

>  <Cat> (2,213)
S8125

>  <Name> (2,213)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
p38 MAPK

>  <Form> (2,213)
Free Base

>  <CAS> (2,213)
449811-01-2

>  <URL> (2,213)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,214)
3304

>  <Formula> (2,214)
C15H20O2

>  <MolWeight> (2,214)
232.3181

>  <Cat> (2,214)
S8318

>  <Name> (2,214)
Alantolactone

>  <Synonyms> (2,214)
helenin, helenine, Eupatal

>  <Target> (2,214)
Others

>  <Form> (2,214)
Free Base

>  <CAS> (2,214)
546-43-0

>  <URL> (2,214)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,215)
3305

>  <Formula> (2,215)
C21H21F3N2O3

>  <MolWeight> (2,215)
406.3982496

>  <Cat> (2,215)
S8382

>  <Name> (2,215)
ML390

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Dehydrogenase

>  <Form> (2,215)
Free Base

>  <URL> (2,215)
http://www.selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,216)
3306

>  <Formula> (2,216)
C14H14N4O3

>  <MolWeight> (2,216)
286.28596

>  <Cat> (2,216)
S8320

>  <Name> (2,216)
SKL2001

>  <Synonyms> (2,216)
N/A

>  <Target> (2,216)
Wnt/beta-catenin

>  <Form> (2,216)
Free Base

>  <CAS> (2,216)
909089-13-0

>  <URL> (2,216)
http://www.selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,217)
3307

>  <Formula> (2,217)
C2H8Cl3NO2Te

>  <MolWeight> (2,217)
312.04942

>  <Cat> (2,217)
S8301

>  <Name> (2,217)
AS101

>  <Synonyms> (2,217)
N/A

>  <Target> (2,217)
Others

>  <Form> (2,217)
Coordination Co

>  <CAS> (2,217)
106566-58-9

>  <URL> (2,217)
http://www.selleckchem.com/products/as101.html

$$$$
OICR-9429.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,218)
3308

>  <Formula> (2,218)
C29H32F3N5O3

>  <MolWeight> (2,218)
555.5912896

>  <Cat> (2,218)
S7833

>  <Name> (2,218)
OICR-9429

>  <Synonyms> (2,218)
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Histone Methyltransferase

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>  <CAS> (2,218)
1801787-56-3

>  <URL> (2,218)
http://www.selleckchem.com/products/oicr-9429.html

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BDA-366

>  <Synonyms> (2,219)
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>  <Target> (2,219)
Bcl-2

>  <Form> (2,219)
Free Base

>  <CAS> (2,219)
1909226-00-1

>  <URL> (2,219)
http://www.selleckchem.com/products/bda-366.html

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>  <Formula> (2,220)
C38H47ClN4O4

>  <MolWeight> (2,220)
659.25718

>  <Cat> (2,220)
S7875

>  <Name> (2,220)
NVP-CGM097

>  <Synonyms> (2,220)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (2,220)
E3 Ligase

>  <Form> (2,220)
Free Base

>  <CAS> (2,220)
1313363-54-0

>  <URL> (2,220)
http://www.selleckchem.com/products/nvp-cgm097.html

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VEGFR

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Free Base

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890128-81-1

>  <URL> (2,221)
http://www.selleckchem.com/products/bfh772.html

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Histone Methyltransferase

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Free Base

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1621862-70-1

>  <URL> (2,222)
http://www.selleckchem.com/products/cpi-1205.html

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LPA Receptor

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Free Base

>  <CAS> (2,223)
638132-34-0

>  <URL> (2,223)
http://www.selleckchem.com/products/ono-7300243.html

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Free Base

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115103-85-0

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Estrogen/progestogen Receptor

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1639042-08-2

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M  END
>  <Mol_ID> (2,226)
3316

>  <Formula> (2,226)
C29H31ClN8O5

>  <MolWeight> (2,226)
607.06004

>  <Cat> (2,226)
S7687

>  <Name> (2,226)
GSK269962 HCl

>  <Synonyms> (2,226)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (2,226)
ROCK

>  <Form> (2,226)
hydrochloride

>  <CAS> (2,226)
850664-21-0(free base)

>  <URL> (2,226)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/04212015112D

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  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,227)
3317

>  <Formula> (2,227)
C16H14BrNO5S

>  <MolWeight> (2,227)
412.25506

>  <Cat> (2,227)
S8228

>  <Name> (2,227)
NT157

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
IGF-1R

>  <Form> (2,227)
Free Base

>  <CAS> (2,227)
1384426-12-3

>  <URL> (2,227)
http://www.selleckchem.com/products/nt157.html

$$$$

csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  6  2  0  0  0  0
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M  END
>  <Mol_ID> (2,228)
3318

>  <Formula> (2,228)
C20H25N3O2

>  <MolWeight> (2,228)
339.4314

>  <Cat> (2,228)
S1073

>  <Name> (2,228)
BML210/CAY10433

>  <Synonyms> (2,228)
N/A

>  <Target> (2,228)
HDAC

>  <Form> (2,228)
Free Base

>  <CAS> (2,228)
537034-17-6

>  <URL> (2,228)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$

csChFnd80/04212015112D

 54 58  0  0  0  0  0  0  0  0999 V2000
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Others

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94079-81-9

>  <URL> (2,229)
http://www.selleck.cn/products/poliumoside.html

$$$$
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csChFnd80/04212015112D

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328023-11-6

>  <URL> (2,230)
http://www.selleckchem.com/products/rbin-1.html

$$$$
RO9021.cdx
csChFnd80/04212015112D

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RO9021

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Syk

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Free Base

>  <CAS> (2,231)
1446790-62-0

>  <URL> (2,231)
http://www.selleckchem.com/products/ro9021.html

$$$$
YM-58483 (BTP2).cdx
csChFnd80/04212015112D

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N/A

>  <Target> (2,232)
Calcium Channel

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Free Base

>  <CAS> (2,232)
223499-30-7

>  <URL> (2,232)
http://www.selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/04212015112D

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>  <Formula> (2,233)
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>  <MolWeight> (2,233)
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BGP-15 2HCl

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
PARP

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dihydrochloride

>  <CAS> (2,233)
66611-37-8

>  <URL> (2,233)
http://www.selleckchem.com/products/bgp-15.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/04212015112D

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HER2

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937263-43-9

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http://www.selleckchem.com/products/arry-380-ont-380.html

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LY2801653 (Merestinib).cdx
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c-Met

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Free Base

>  <CAS> (2,235)
1206799-15-6

>  <URL> (2,235)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/04212015112D

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PI3K

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1382979-44-3

>  <URL> (2,236)
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csChFnd80/04212015112D

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>  <CAS> (2,237)
1005264-47-0

>  <URL> (2,237)
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$$$$
CA-074 methyl ester.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,238)
3330

>  <Formula> (2,238)
C19H31N3O6

>  <MolWeight> (2,238)
397.46594

>  <Cat> (2,238)
S7420

>  <Name> (2,238)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,238)
Cathepsin B Inhibitor IV

>  <Target> (2,238)
Cysteine Protease

>  <Form> (2,238)
Free Base

>  <CAS> (2,238)
147859-80-1

>  <URL> (2,238)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,239)
3331

>  <Formula> (2,239)
C13H18N2O5S

>  <MolWeight> (2,239)
314.35742

>  <Cat> (2,239)
S8433

>  <Name> (2,239)
NS-398 (NS398)

>  <Synonyms> (2,239)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,239)
COX

>  <Form> (2,239)
Free Base

>  <CAS> (2,239)
123653-11-2

>  <URL> (2,239)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,240)
3332

>  <Formula> (2,240)
C15H18ClIN2O2S

>  <MolWeight> (2,240)
452.73809

>  <Cat> (2,240)
S8388

>  <Name> (2,240)
ML-7 HCl

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
Others

>  <Form> (2,240)
hydrochloride

>  <CAS> (2,240)
110448-33-4

>  <URL> (2,240)
http://www.selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,241)
3333

>  <Formula> (2,241)
C43H66N6O8

>  <MolWeight> (2,241)
795.01954

>  <Cat> (2,241)
S8359

>  <Name> (2,241)
UNC3866

>  <Synonyms> (2,241)
Free Base

>  <Target> (2,241)
Histone Methyltransferase

>  <Form> (2,241)
Free Base

>  <CAS> (2,241)
1872382-47-2

>  <URL> (2,241)
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828934-41-4

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1228013-15-7

>  <URL> (2,243)
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1346242-81-6

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M  END
>  <Mol_ID> (2,250)
3342

>  <Formula> (2,250)
C17H16N6O3S2

>  <MolWeight> (2,250)
416.47734

>  <Cat> (2,250)
S8334

>  <Name> (2,250)
XMU-MP-1

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Hippo pathway

>  <Form> (2,250)
Free Base

>  <URL> (2,250)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,251)
3343

>  <Formula> (2,251)
C16H18Cl2N4O

>  <MolWeight> (2,251)
353.24632

>  <Cat> (2,251)
S7935

>  <Name> (2,251)
Y-39983 HCl

>  <Synonyms> (2,251)
Y-33075 HCl

>  <Target> (2,251)
ROCK

>  <Form> (2,251)
dihydrochloride

>  <CAS> (2,251)
173897-44-4

>  <URL> (2,251)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,252)
3344

>  <Formula> (2,252)
C10H17NO3

>  <MolWeight> (2,252)
199.24688

>  <Cat> (2,252)
S7724

>  <Name> (2,252)
APR-246 (PRIMA-1MET)

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
p53

>  <Form> (2,252)
Free Base

>  <CAS> (2,252)
5291-32-7

>  <URL> (2,252)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,253)
3345

>  <Formula> (2,253)
C15H26Cl2N2O

>  <MolWeight> (2,253)
321.28574

>  <Cat> (2,253)
S8147

>  <Name> (2,253)
MS049

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Histone Methyltransferase

>  <Form> (2,253)
dihydrochloride

>  <CAS> (2,253)
1502816-23-0(free base)

>  <URL> (2,253)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,254)
3346

>  <Formula> (2,254)
C19H17ClN2O4

>  <MolWeight> (2,254)
372.80228

>  <Cat> (2,254)
S8328

>  <Name> (2,254)
CeMMEC1 HCl

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
DNA/RNA Synthesis

>  <Form> (2,254)
hydrochloride

>  <CAS> (2,254)
440662-09-9(free base)

>  <URL> (2,254)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,259)
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>  <Formula> (2,259)
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>  <Cat> (2,259)
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>  <Name> (2,259)
SRT2183

>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
Sirtuin

>  <Form> (2,259)
Free Base

>  <CAS> (2,259)
1001908-89-9

>  <URL> (2,259)
http://www.selleckchem.com/products/srt2183.html

$$$$
THZ1.cdx
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>  <Mol_ID> (2,260)
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>  <Formula> (2,260)
C31H30Cl3N7O2

>  <MolWeight> (2,260)
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>  <Cat> (2,260)
S7549

>  <Name> (2,260)
THZ1 2HCl

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
CDK

>  <Form> (2,260)
dihydrochloride

>  <CAS> (2,260)
1604810-83-4(free base)

>  <URL> (2,260)
http://www.selleckchem.com/products/thz1.html

$$$$
UNC0638.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,261)
3353

>  <Formula> (2,261)
C30H47N5O2

>  <MolWeight> (2,261)
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>  <Cat> (2,261)
S8071

>  <Name> (2,261)
UNC0638

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
Histone Methyltransferase

>  <Form> (2,261)
Free Base

>  <CAS> (2,261)
1255580-76-7

>  <URL> (2,261)
http://www.selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
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>  <Mol_ID> (2,262)
3354

>  <Formula> (2,262)
C26H28N6O

>  <MolWeight> (2,262)
440.54012

>  <Cat> (2,262)
S7937

>  <Name> (2,262)
GSK2269557

>  <Synonyms> (2,262)
Nemiralisib

>  <Target> (2,262)
PI3K

>  <Form> (2,262)
Free Base

>  <CAS> (2,262)
1254036-71-9

>  <URL> (2,262)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/04212015112D

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Sodium ferulate

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

>  <CAS> (2,263)
24276-84-4

>  <URL> (2,263)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
Monastrol.cdx
csChFnd80/04212015112D

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C14H16N2O3S

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292.35344

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S8439

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Monastrol

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N/A

>  <Target> (2,264)
Kinesin

>  <Form> (2,264)
Free Base

>  <CAS> (2,264)
329689-23-8

>  <URL> (2,264)
http://www.selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/04212015112D

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3357

>  <Formula> (2,265)
C22H23F3N4O4

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>  <Cat> (2,265)
S7169

>  <Name> (2,265)
LY3039478

>  <Synonyms> (2,265)
N/A

>  <Target> (2,265)
Gamma-secretase

>  <Form> (2,265)
Free Base

>  <CAS> (2,265)
1421438-81-4

>  <URL> (2,265)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/04212015112D

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3358

>  <Formula> (2,266)
C9H10O5

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198.1727

>  <Cat> (2,266)
S4741

>  <Name> (2,266)
Danshensu

>  <Synonyms> (2,266)
Salvianic acid A

>  <Target> (2,266)
P450

>  <Form> (2,266)
Free Base

>  <CAS> (2,266)
76822-21-4

>  <URL> (2,266)
http://www.selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,267)
3359

>  <Formula> (2,267)
C25H40Cl2N4O3

>  <MolWeight> (2,267)
515.5161

>  <Cat> (2,267)
S7820

>  <Name> (2,267)
EPZ020411 2HCl

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Histone Methyltransferase

>  <Form> (2,267)
dihydrochloride

>  <CAS> (2,267)
1700663-41-7(free base)

>  <URL> (2,267)
http://www.selleckchem.com/products/epz020411.html

$$$$
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csChFnd80/04212015112D

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138977-28-3

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1265965-22-7

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1346547-00-9

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>  <Formula> (2,272)
C10H17Cl2N3

>  <MolWeight> (2,272)
250.16808

>  <Cat> (2,272)
S8337

>  <Name> (2,272)
1400W 2HCl

>  <Synonyms> (2,272)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,272)
Others

>  <Form> (2,272)
dihydrochloride

>  <CAS> (2,272)
214358-33-5

>  <URL> (2,272)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,273)
3366

>  <Formula> (2,273)
C27H25ClN6

>  <MolWeight> (2,273)
468.9806

>  <Cat> (2,273)
S8339

>  <Name> (2,273)
Miransertib (ARQ 092)HCl

>  <Synonyms> (2,273)
Miransertib

>  <Target> (2,273)
Akt

>  <Form> (2,273)
hydrochloride

>  <CAS> (2,273)
1313883-00-9

>  <URL> (2,273)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,274)
3368

>  <Formula> (2,274)
C21H25N7O

>  <MolWeight> (2,274)
391.4695

>  <Cat> (2,274)
S8456

>  <Name> (2,274)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (2,274)
N/A

>  <Target> (2,274)
PI3K

>  <Form> (2,274)
Free Base

>  <CAS> (2,274)
1383716-46-8

>  <URL> (2,274)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,275)
3369

>  <Formula> (2,275)
C13H12N6O2

>  <MolWeight> (2,275)
284.27338

>  <Cat> (2,275)
S8402

>  <Name> (2,275)
KRIBB11

>  <Synonyms> (2,275)
N/A

>  <Target> (2,275)
HSP (e.g. HSP90)

>  <Form> (2,275)
Free Base

>  <CAS> (2,275)
342639-96-7

>  <URL> (2,275)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,276)
3370

>  <Formula> (2,276)
C29H27F5N2O6S

>  <MolWeight> (2,276)
626.591496

>  <Cat> (2,276)
S7769

>  <Name> (2,276)
BP-1-102

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
STAT

>  <Form> (2,276)
Free Base

>  <CAS> (2,276)
1334493-07-0

>  <URL> (2,276)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,277)
3371

>  <Formula> (2,277)
C21H21ClN2O2S

>  <MolWeight> (2,277)
400.92164

>  <Cat> (2,277)
S7652

>  <Name> (2,277)
OTS514 hydrochloride

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
TOPK

>  <Form> (2,277)
hydrochloride

>  <CAS> (2,277)
1338540-63-8(free base)

>  <URL> (2,277)
http://www.selleckchem.com/products/ots514.html

$$$$
Importazole.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,278)
3373

>  <Formula> (2,278)
C20H22N4

>  <MolWeight> (2,278)
318.41548

>  <Cat> (2,278)
S8446

>  <Name> (2,278)
Importazole

>  <Synonyms> (2,278)
N/A

>  <Target> (2,278)
Others

>  <Form> (2,278)
Free Base

>  <CAS> (2,278)
662163-81-7

>  <URL> (2,278)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,279)
3375

>  <Formula> (2,279)
C5H6BrN3O5

>  <MolWeight> (2,279)
268.02224

>  <Cat> (2,279)
S8405

>  <Name> (2,279)
RRx-001

>  <Synonyms> (2,279)
N/A

>  <Target> (2,279)
Dehydrogenase

>  <Form> (2,279)
Free Base

>  <CAS> (2,279)
925206-65-1

>  <URL> (2,279)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,280)
3376

>  <Formula> (2,280)
C19H16N2O3

>  <MolWeight> (2,280)
320.34194

>  <Cat> (2,280)
S8429

>  <Name> (2,280)
PNU-74654

>  <Synonyms> (2,280)
N/A

>  <Target> (2,280)
Wnt/beta-catenin

>  <Form> (2,280)
Free Base

>  <CAS> (2,280)
113906-27-7

>  <URL> (2,280)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,281)
3377

>  <Formula> (2,281)
C17H20N6O2

>  <MolWeight> (2,281)
340.3797

>  <Cat> (2,281)
S8275

>  <Name> (2,281)
eFT-508 (eFT508)

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
MNK

>  <Form> (2,281)
Free Base

>  <CAS> (2,281)
1849590-01-7

>  <URL> (2,281)
http://www.selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/04212015112D

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UK-371804 HCl

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UK-371804 HCl

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Serine Protease

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hydrochloride

>  <CAS> (2,282)
256476-36-5

>  <URL> (2,282)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
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SH5-07 (SH-5-07)

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N/A

>  <Target> (2,283)
STAT

>  <Form> (2,283)
Free Base

>  <CAS> (2,283)
1456632-41-9

>  <URL> (2,283)
http://www.selleckchem.com/products/sh5-07.html

$$$$
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>  <Synonyms> (2,284)
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Raf

>  <Form> (2,284)
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>  <CAS> (2,284)
1163719-56-9

>  <URL> (2,284)
http://www.selleckchem.com/products/cct196969.html

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>  <Formula> (2,285)
C24H44Br6N6

>  <MolWeight> (2,285)
896.07036

>  <Cat> (2,285)
S2879

>  <Name> (2,285)
AMD3465 hexahydrobromide

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
CXCR

>  <Form> (2,285)
HBr

>  <CAS> (2,285)
185991-07-5, 185991-24-6 (free base)

>  <URL> (2,285)
http://www.selleckchem.com/products/amd3465.html

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LY2857785.cdx
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>  <Formula> (2,286)
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>  <Name> (2,286)
LY2857785

>  <Synonyms> (2,286)
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>  <Target> (2,286)
CDK

>  <Form> (2,286)
Free Base

>  <CAS> (2,286)
1619903-54-6

>  <URL> (2,286)
http://www.selleckchem.com/products/ly2857785.html

$$$$
BH3I-1.cdx
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BH3I-1

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N/A

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Bcl-2

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Free Base

>  <CAS> (2,287)
300817-68-9

>  <URL> (2,287)
http://www.selleckchem.com/products/bh3i-1.html

$$$$
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>  <Mol_ID> (2,288)
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>  <Formula> (2,288)
C17H19Cl2N7O

>  <MolWeight> (2,288)
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>  <Cat> (2,288)
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>  <Name> (2,288)
JTE-013

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
S1P Receptor

>  <Form> (2,288)
Free Base

>  <CAS> (2,288)
383150-41-2

>  <URL> (2,288)
http://www.selleckchem.com/products/jte-013.html

$$$$

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FLT3

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1370256-78-2

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http://www.selleck.cn/products/sklb4771-flt3-in1.html

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BAY 1217389

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Kinesin

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Free Base

>  <CAS> (2,290)
1554458-53-5

>  <URL> (2,290)
http://www.selleckchem.com/products/bay-1217389.html

$$$$
Thiomyristoyl.cdx
csChFnd80/04212015112D

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TM

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Sirtuin

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1429749-41-6

>  <URL> (2,291)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/04212015112D

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1453834-21-3

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>  <Synonyms> (2,296)
N/A

>  <Target> (2,296)
Sirtuin

>  <Form> (2,296)
Free Base

>  <CAS> (2,296)
1105698-15-4

>  <URL> (2,296)
http://www.selleckchem.com/products/salermide.html

$$$$
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csChFnd80/04212015112D

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Wnt/beta-catenin

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Free Base

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125314-13-8

>  <URL> (2,297)
http://www.selleckchem.com/products/cp21r7-cp21.html

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Lificiguat(YC-1)

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N/A

>  <Target> (2,298)
HIF

>  <Form> (2,298)
Free Base

>  <CAS> (2,298)
170632-47-0

>  <URL> (2,298)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/04212015112D

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C15H18O2

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Atractylenolide I

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N/A

>  <Target> (2,299)
Immunology & Inflammation related

>  <Form> (2,299)
Free Base

>  <CAS> (2,299)
73069-13-3
73069-13-3

>  <URL> (2,299)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
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>  <Formula> (2,300)
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ABBV-075 (Mivebresib)

>  <Synonyms> (2,300)
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>  <Target> (2,300)
Epigenetic Reader Domain

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Free Base

>  <CAS> (2,300)
1445993-26-9

>  <URL> (2,300)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
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HDAC

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1316215-12-9

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http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/04212015112D

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Hydroxyfasudil (HA-1100)HCl

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hydrochloride

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155558-32-0 (HCl salt)

>  <URL> (2,302)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

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Aurora Kinase Inhibitor III

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Aurora Kinase

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879127-16-9

>  <URL> (2,303)
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1140964-99-3

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FGFR

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704869-38-5

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TNF-alpha

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1420071-30-2

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1532533-67-7

>  <URL> (2,307)
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1187990-87-9
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>  <URL> (2,308)
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>  <Formula> (2,309)
C26H31ClN6O2

>  <MolWeight> (2,309)
495.01634

>  <Cat> (2,309)
S7824

>  <Name> (2,309)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
EGFR

>  <Form> (2,309)
Free Base

>  <CAS> (2,309)
1508250-71-2

>  <URL> (2,309)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,310)
3407

>  <Formula> (2,310)
C22H17N3O

>  <MolWeight> (2,310)
339.38988

>  <Cat> (2,310)
S8434

>  <Name> (2,310)
B02

>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
DNA/RNA Synthesis

>  <Form> (2,310)
Free Base

>  <CAS> (2,310)
1290541-46-6

>  <URL> (2,310)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,311)
3408

>  <Formula> (2,311)
C23H26Cl2N2O2S

>  <MolWeight> (2,311)
465.43574

>  <Cat> (2,311)
S7648

>  <Name> (2,311)
OTS964

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
Others

>  <Form> (2,311)
dihydrochloride

>  <CAS> (2,311)
1338545-07-5(HCl salt)

>  <URL> (2,311)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,312)
3409

>  <Formula> (2,312)
C21H24ClF3N6O2

>  <MolWeight> (2,312)
484.9024696

>  <Cat> (2,312)
S8490

>  <Name> (2,312)
Tanzisertib(CC-930)

>  <Synonyms> (2,312)
JNK-930|JNKI-1

>  <Target> (2,312)
JNK

>  <Form> (2,312)
hydrochloride

>  <CAS> (2,312)
899805-25-5 (free base)

>  <URL> (2,312)
http://www.selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/04212015112D

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192705-79-6

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413611-93-5

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http://www.selleckchem.com/products/10074-g5.html

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FGFR

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1707289-21-1

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664969-54-4

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1910124-24-1

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3419

>  <Formula> (2,322)
C31H32ClN5O2S2

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S8481

>  <Name> (2,322)
SRT3025 HCl

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
Sirtuin activator

>  <Form> (2,322)
hydrochloride

>  <CAS> (2,322)
2070015-26-6

>  <URL> (2,322)
http://www.selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,323)
3420

>  <Formula> (2,323)
C17H15N5O3S

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369.3977

>  <Cat> (2,323)
S8496

>  <Name> (2,323)
EED226

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
Epigenetic Reader Domain

>  <Form> (2,323)
Free Base

>  <CAS> (2,323)
2083627-02-3

>  <URL> (2,323)
http://www.selleckchem.com/products/eed226.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,324)
3421

>  <Formula> (2,324)
C18H26Cl2N6O

>  <MolWeight> (2,324)
413.34464

>  <Cat> (2,324)
S7738

>  <Name> (2,324)
PRT-060318 (PRT318)

>  <Synonyms> (2,324)
PRT318

>  <Target> (2,324)
Syk

>  <Form> (2,324)
hydrochloride salt

>  <CAS> (2,324)
1194961-19-7 (free base)

>  <URL> (2,324)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,325)
3422

>  <Formula> (2,325)
C28H41Cl3N6O2

>  <MolWeight> (2,325)
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>  <Cat> (2,325)
S8006

>  <Name> (2,325)
BIX 01294

>  <Synonyms> (2,325)
N/A

>  <Target> (2,325)
Histone Methyltransferase

>  <Form> (2,325)
trihydrochloride

>  <CAS> (2,325)
1392399-03-9

>  <URL> (2,325)
http://www.selleckchem.com/products/bix-01294.html

$$$$
CFI-400945.cdx
csChFnd80/04212015112D

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N/A

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PLK

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Free Base

>  <CAS> (2,326)
1338806-73-7

>  <URL> (2,326)
http://www.selleckchem.com/products/cfi-400945.html

$$$$
Cl-amidine.cdx
csChFnd80/04212015112D

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Cl-amidine

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Immunology & Inflammation related

>  <Form> (2,327)
trifluoroacetate

>  <CAS> (2,327)
1043444-18-3

>  <URL> (2,327)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
YU238259.cdx
csChFnd80/04212015112D

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YU238259

>  <Synonyms> (2,328)
N/A

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DNA-PK

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>  <CAS> (2,328)
1943733-16-1

>  <URL> (2,328)
http://www.selleckchem.com/products/yu238259.html

$$$$
GSK2193874.cdx
csChFnd80/04212015112D

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TRPV

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1336960-13-4

>  <URL> (2,329)
http://www.selleckchem.com/products/gsk2193874.html

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DAPTA

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D-Ala-peptide T-amide, peptide T

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gp120 Bal-CCR5,CM235-CCR5

>  <Form> (2,330)
free base

>  <CAS> (2,330)
106362-34-9

>  <URL> (2,330)
http://www.selleckchem.com/products/dapta.html

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DUB

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free base

>  <CAS> (2,331)
1431280-51-1

>  <URL> (2,331)
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1883545-60-5

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1879887-96-3

>  <URL> (2,337)
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M  END
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3436

>  <Formula> (2,338)
C20H30N4O11

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>  <Cat> (2,338)
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>  <Name> (2,338)
Ac-DEVD-CHO

>  <Synonyms> (2,338)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (2,338)
Caspase

>  <Form> (2,338)
free base

>  <CAS> (2,338)
169332-60-9

>  <URL> (2,338)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,339)
3437

>  <Formula> (2,339)
C17H17F2N5O3S

>  <MolWeight> (2,339)
409.4103864

>  <Cat> (2,339)
S8564

>  <Name> (2,339)
Verubecestat (MK-8931)

>  <Synonyms> (2,339)
N/A

>  <Target> (2,339)
BACE2 ,BACE1

>  <Form> (2,339)
free base

>  <CAS> (2,339)
1286770-55-5

>  <URL> (2,339)
http://www.selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,340)
3438

>  <Formula> (2,340)
C18H16Cl2N4

>  <MolWeight> (2,340)
359.25244

>  <Cat> (2,340)
S7983

>  <Name> (2,340)
S7983
S7983
A-196

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
SUV420H1,SUV420H2

>  <Form> (2,340)
free base

>  <CAS> (2,340)
1982372-88-2

>  <URL> (2,340)
http://www.selleckchem.com/products/a-196.html

$$$$
AD80.cdx
csChFnd80/04212015112D

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3439

>  <Formula> (2,341)
C22H19F4N7O

>  <MolWeight> (2,341)
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>  <Cat> (2,341)
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>  <Name> (2,341)
AD80

>  <Synonyms> (2,341)
N/A

>  <Target> (2,341)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (2,341)
free base

>  <CAS> (2,341)
1384071-99-1

>  <URL> (2,341)
http://www.selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,342)
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>  <Formula> (2,342)
C19H24N2O2

>  <MolWeight> (2,342)
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>  <Cat> (2,342)
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>  <Name> (2,342)
SGC2085

>  <Synonyms> (2,342)
N/A

>  <Target> (2,342)
CARM1

>  <Form> (2,342)
free base

>  <CAS> (2,342)
1821908-48-8

>  <URL> (2,342)
http://www.selleckchem.com/products/sgc2085.html

$$$$
AUNP-12.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,343)
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>  <Formula> (2,343)
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>  <MolWeight> (2,343)
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>  <Cat> (2,343)
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>  <Name> (2,343)
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>  <Synonyms> (2,343)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (2,343)
PD-1

>  <CAS> (2,343)
1353563-85-5

>  <URL> (2,343)
http://www.selleckchem.com/products/aunp-12.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/04212015112D

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>  <Formula> (2,344)
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>  <MolWeight> (2,344)
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>  <Cat> (2,344)
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>  <Name> (2,344)
RXDX-106 (CEP-40783)

>  <Synonyms> (2,344)
N/A

>  <Target> (2,344)
Axl,c-Met,Tyro3,MER,Tyro3,VEGFR2

>  <Form> (2,344)
free base

>  <CAS> (2,344)
1437321-24-8

>  <URL> (2,344)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
GDC-0326.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,350)
3449

>  <Formula> (2,350)
C33H29F2N5O4S

>  <MolWeight> (2,350)
629.6762664

>  <Cat> (2,350)
S8573

>  <Name> (2,350)
Sitravatinib (MGCD516)

>  <Synonyms> (2,350)
MG-516

>  <Target> (2,350)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (2,350)
free base

>  <CAS> (2,350)
1123837-84-2

>  <URL> (2,350)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,351)
3450

>  <Formula> (2,351)
C22H39ClN2O6S

>  <MolWeight> (2,351)
495.07286

>  <Cat> (2,351)
S8594

>  <Name> (2,351)
Tirofiban Hydrochloride

>  <Synonyms> (2,351)
MK-383 Hydrochloride

>  <Target> (2,351)
GPIIb/IIIa

>  <Form> (2,351)
hydrochloride hydrate

>  <CAS> (2,351)
150915-40-5

>  <URL> (2,351)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,352)
3451

>  <Formula> (2,352)
C18H17NO5

>  <MolWeight> (2,352)
327.33128

>  <Cat> (2,352)
S8317

>  <Name> (2,352)
3BDO

>  <Synonyms> (2,352)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,352)
FKBP1A

>  <Form> (2,352)
free base

>  <CAS> (2,352)
890405-51-3

>  <URL> (2,352)
http://www.selleckchem.com/products/3bdo.html

$$$$
A-317491.cdx
csChFnd80/04212015112D

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free base

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1174428-47-7

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http://www.selleckchem.com/products/sf2523.html

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PI3K¦Ã

>  <CAS> (2,358)
1693758-51-8

>  <URL> (2,358)
http://www.selleckchem.com/products/ipi-549.html

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>  <Target> (2,359)
CYP 1A2, 2C8, 2C9, 2C19, 2D6,3A4

>  <Form> (2,359)
free base

>  <CAS> (2,359)
1446321-46-5

>  <URL> (2,359)
http://www.selleckchem.com/products/gbt440.html

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Syk,FLT3,ZAP-70,JAK3,VEGFR2

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hydrochloride 

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1952251-28-3

>  <URL> (2,360)
http://www.selleckchem.com/products/tak-659.html

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integrin ¦Á5¦Â1,¦Áv¦Â3

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free base

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262438-43-7

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Autophagy

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Trihydrochloride

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1391426-24-6

>  <URL> (2,363)
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1402438-74-7

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hSGLT2

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hydrate 

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1201913-82-7

>  <URL> (2,366)
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RIP3K

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Free base

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1346546-69-7

>  <URL> (2,367)
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TAK-117 (INK-1117,MLN-1117 ).cdx
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N/A

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PI3K¦Á 

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Free base

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1268454-23-4

>  <URL> (2,368)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

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csChFnd80/04212015112D

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bichloroacetic acid, BCA

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PDK

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sodium salt

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2156-56-1

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http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/04212015112D

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>  <Formula> (2,370)
C33H44FN5O3

>  <MolWeight> (2,370)
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>  <Name> (2,370)
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>  <Synonyms> (2,370)
N/A

>  <Target> (2,370)
ALK,TRK

>  <Form> (2,370)
free base

>  <CAS> (2,370)
1357920-84-3

>  <URL> (2,370)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/04212015112D

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406.64836

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HJC0152

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N/A

>  <Target> (2,371)
STAT3

>  <Form> (2,371)
hydrochloride

>  <CAS> (2,371)
1420290-99-8

>  <URL> (2,371)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/04212015112D

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3474

>  <Formula> (2,372)
C14H11ClN6O3

>  <MolWeight> (2,372)
346.72854

>  <Cat> (2,372)
S8596

>  <Name> (2,372)
Autophinib

>  <Synonyms> (2,372)
N/A

>  <Target> (2,372)
autophagy

>  <Form> (2,372)
free base

>  <CAS> (2,372)
1644443-47-9

>  <URL> (2,372)
http://www.selleckchem.com/products/autophinib.html

$$$$
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>  <Formula> (2,373)
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>  <Synonyms> (2,373)
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>  <Target> (2,373)
HIF-1¦Á

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free base

>  <CAS> (2,373)
934593-90-5

>  <URL> (2,373)
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1802929-43-6

>  <URL> (2,374)
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IDH1,IDH2 

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free base

>  <CAS> (2,375)
1644545-52-7

>  <URL> (2,375)
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N/A

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LRRK2

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
1191911-26-8

>  <URL> (2,376)
http://www.selleck.cn/products/czc-25146.html

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S 38093.cdx
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human H3 receptor,mouse H3 receptor,rat H3 r

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1916571-90-8

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120241-79-4

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>  <URL> (2,386)
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127132  1  0  0  0  0
127133  1  6  0  0  0
M  END
>  <Mol_ID> (2,389)
3492

>  <Formula> (2,389)
C92H120N24O26S

>  <MolWeight> (2,389)
2010.1474

>  <Cat> (2,389)
S8601

>  <Name> (2,389)
CP2

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
KDM4C,KDM4A

>  <Form> (2,389)
free base

>  <CAS> (2,389)
No

>  <URL> (2,389)
http://www.selleckchem.com/products/cp2.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  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
M  END
>  <Mol_ID> (2,390)
3494

>  <Formula> (2,390)
C8H10O

>  <MolWeight> (2,390)
122.1644

>  <Cat> (2,390)
S3703

>  <Name> (2,390)
Phenethyl alcohol

>  <Synonyms> (2,390)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (2,390)
Others

>  <Form> (2,390)
free base

>  <CAS> (2,390)
22258

>  <URL> (2,390)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
CPI-444.cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.8723    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    5.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174    8.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0000    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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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
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  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 13  2  0  0  0  0
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 22 11  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,391)
3495

>  <Formula> (2,391)
C16H12FN5O

>  <MolWeight> (2,391)
309.2977832

>  <Cat> (2,391)
S8575

>  <Name> (2,391)
A2AR antagonist 1

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
A2AR,A1R

>  <Form> (2,391)
free base

>  <CAS> (2,391)
443103-97-7

>  <URL> (2,391)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/04212015112D

  6  4  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 S   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 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
    5.4926    0.7480    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (2,392)
3496

>  <Formula> (2,392)
C2H6N2RS

>  <MolWeight> (2,392)
90.14744

>  <Cat> (2,392)
S3631

>  <Name> (2,392)
(S)-Methylisothiourea sulfate

>  <Synonyms> (2,392)
N/A

>  <Target> (2,392)
iNOS

>  <Form> (2,392)
sulfate

>  <CAS> (2,392)
867-44-7

>  <URL> (2,392)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    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
    4.6406    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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  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 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 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
 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 20  1  0  0  0  0
 11 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 11  1  0  0  0  0
 12 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 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,393)
3497

>  <Formula> (2,393)
C20H18N4O2S2

>  <MolWeight> (2,393)
410.51252

>  <Cat> (2,393)
S8588

>  <Name> (2,393)
ACSS2 inhibitor

>  <Synonyms> (2,393)
N/A

>  <Target> (2,393)
ACSS2

>  <Form> (2,393)
free base

>  <CAS> (2,393)
508186-14-9

>  <URL> (2,393)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/04212015112D

 17 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,394)
C3H17Na2O11P

>  <MolWeight> (2,394)
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S3620

>  <Name> (2,394)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
phosphotase

>  <Form> (2,394)
sodium salt hydrate

>  <CAS> (2,394)
13408-09-8

>  <URL> (2,394)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,395)
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>  <Formula> (2,395)
C19H16ClNO3

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>  <Cat> (2,395)
S8335

>  <Name> (2,395)
PF-06409577

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (2,395)
free base

>  <CAS> (2,395)
1467057-23-3

>  <URL> (2,395)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/04212015112D

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3500

>  <Formula> (2,396)
C23H21ClN2O3

>  <MolWeight> (2,396)
408.87744

>  <Cat> (2,396)
S8469

>  <Name> (2,396)
CCG-203971

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
SRE.L

>  <Form> (2,396)
free base

>  <CAS> (2,396)
1443437-74-8

>  <URL> (2,396)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/04212015112D

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3501

>  <Formula> (2,397)
C14H21NO3S

>  <MolWeight> (2,397)
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>  <Cat> (2,397)
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>  <Name> (2,397)
Reparixin (Repertaxin)

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
CXCR1,CXCR2,CXCL8

>  <Form> (2,397)
free base

>  <CAS> (2,397)
266359-83-5

>  <URL> (2,397)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/04212015112D

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3502

>  <Formula> (2,398)
C18H19NO2S2

>  <MolWeight> (2,398)
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>  <Cat> (2,398)
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>  <Name> (2,398)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
PKM2

>  <Form> (2,398)
free base

>  <CAS> (2,398)
94164-88-2

>  <URL> (2,398)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/04212015112D

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  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (2,399)
3503

>  <Formula> (2,399)
C16H17KN2O5S

>  <MolWeight> (2,399)
388.47988

>  <Cat> (2,399)
S3650

>  <Name> (2,399)
Penicillin V potassium salt

>  <Synonyms> (2,399)
Phenoxymethylpenicillin potassium salt

>  <Target> (2,399)
Antifection

>  <Form> (2,399)
potassium salt

>  <CAS> (2,399)
132-98-9

>  <URL> (2,399)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/04212015112D

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A   33
n
M  END
>  <Mol_ID> (2,400)
3504

>  <Formula> (2,400)
C16H27NO14RS

>  <MolWeight> (2,400)
489.44888

>  <Cat> (2,400)
S2416

>  <Name> (2,400)
Chondroitin sulfate

>  <Synonyms> (2,400)
N/A

>  <Target> (2,400)
Others

>  <Form> (2,400)
sulfate

>  <CAS> (2,400)
9007-28-7

>  <URL> (2,400)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,401)
3505

>  <Formula> (2,401)
C12H19N3O5S

>  <MolWeight> (2,401)
317.36136

>  <Cat> (2,401)
S3667

>  <Name> (2,401)
Imipenem

>  <Synonyms> (2,401)
N/A

>  <Target> (2,401)
AmpC ¦Â-lactamase

>  <Form> (2,401)
hydrate

>  <CAS> (2,401)
74431-23-5

>  <URL> (2,401)
http://www.selleckchem.com/products/imipenem.html

$$$$
MKC-3946.cdx
csChFnd80/04212015112D

 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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 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,402)
3506

>  <Formula> (2,402)
C21H20N2O3S

>  <MolWeight> (2,402)
380.4601

>  <Cat> (2,402)
S8286

>  <Name> (2,402)
MKC-3946

>  <Synonyms> (2,402)
N/A

>  <Target> (2,402)
IRE1¦Á endoribonuclease

>  <Form> (2,402)
free base

>  <CAS> (2,402)
1093119-54-0

>  <URL> (2,402)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,403)
3508

>  <Formula> (2,403)
C19H23Cl2N5O2

>  <MolWeight> (2,403)
424.32422

>  <Cat> (2,403)
S3662

>  <Name> (2,403)
Pirenzepine dihydrochloride

>  <Synonyms> (2,403)
N/A

>  <Target> (2,403)
AChR

>  <Form> (2,403)
dihydrochloride

>  <CAS> (2,403)
29868-97-1

>  <URL> (2,403)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/04212015112D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.7442    7.7292    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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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,404)
3510

>  <Formula> (2,404)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (2,404)
864.2865126

>  <Cat> (2,404)
S3737

>  <Name> (2,404)
Cangrelor Tetrasodium

>  <Synonyms> (2,404)
AR-C69931MX

>  <Target> (2,404)
P2Y12 receptor

>  <Form> (2,404)
tetrasodium salt

>  <CAS> (2,404)
163706-36-3

>  <URL> (2,404)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/04212015112D

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 30 33  2  0  0  0  0
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M  END
>  <Mol_ID> (2,405)
3511

>  <Formula> (2,405)
C28H37N3O3

>  <MolWeight> (2,405)
463.61168

>  <Cat> (2,405)
S3721

>  <Name> (2,405)
Bilastine

>  <Synonyms> (2,405)
N/A

>  <Target> (2,405)
H1 receptor

>  <Form> (2,405)
free base

>  <CAS> (2,405)
202189-78-4

>  <URL> (2,405)
http://www.selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/04212015112D

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    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,406)
3512

>  <Formula> (2,406)
C12H8ClI

>  <MolWeight> (2,406)
314.54939

>  <Cat> (2,406)
S8639

>  <Name> (2,406)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
NADPH oxidase

>  <Form> (2,406)
chloride

>  <CAS> (2,406)
4673-26-1

>  <URL> (2,406)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/04212015112D

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ULK1

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dihydrochloride

>  <CAS> (2,407)
2088939-99-3(free base)

>  <URL> (2,407)
http://www.selleckchem.com/products/lyn-1604.html

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GNF-6231

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N/A

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Porcupine

>  <Form> (2,408)
free base

>  <CAS> (2,408)
1243245-18-2

>  <URL> (2,408)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/04212015112D

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ACY-738

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HDAC6

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free base

>  <CAS> (2,409)
1375465-91-0

>  <URL> (2,409)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3642 Cesium chloride.cdx
csChFnd80/04212015112D

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Cesium chloride

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CsCl

>  <Target> (2,410)
Others

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inorganic salt

>  <CAS> (2,410)
7647-17-8

>  <URL> (2,410)
http://www.selleckchem.com/products/cesium-chloride.html

$$$$
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Autophagy

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1644388-26-0(free base)

>  <URL> (2,411)
http://www.selleckchem.com/products/ead1.html

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M  END
>  <Mol_ID> (2,412)
3520

>  <Formula> (2,412)
C19H22N6S

>  <MolWeight> (2,412)
366.48318

>  <Cat> (2,412)
S8580

>  <Name> (2,412)
COTI-2

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
p53 mutants

>  <Form> (2,412)
free base

>  <CAS> (2,412)
1039455-84-9

>  <URL> (2,412)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3736 Fondaparinux Sodium.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,413)
3521

>  <Formula> (2,413)
C31H43N3Na10O49S8

>  <MolWeight> (2,413)
1728.08152

>  <Cat> (2,413)
S3736

>  <Name> (2,413)
Fondaparinux Sodium

>  <Synonyms> (2,413)
Natural heparin pentasaccharide Sodium

>  <Target> (2,413)
Factor Xa

>  <Form> (2,413)
decasodium salt

>  <CAS> (2,413)
114870-03-0

>  <URL> (2,413)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$
CA-4948.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,414)
3526

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C21H19N7O3

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417.42066

>  <Cat> (2,414)
S8562

>  <Name> (2,414)
CA-4948

>  <Synonyms> (2,414)
N/A

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IRAK4

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$$$$
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EOS200271

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IDO-1

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free base

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198474-05-4

>  <URL> (2,415)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
GSK3326595 (EPZ015938).cdx
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GSK3326595 (EPZ015938)

>  <Synonyms> (2,416)
N/A

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PRMT5

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free base

>  <CAS> (2,416)
1616392-22-3

>  <URL> (2,416)
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> (2,417)
Others

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free base

>  <CAS> (2,417)
545-47-1

>  <URL> (2,417)
http://www.selleckchem.com/products/lupeol.html

$$$$
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>  <Name> (2,418)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (2,418)
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>  <Target> (2,418)
AdoHcy hydrolase

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free base

>  <CAS> (2,418)
34240-05-6

>  <URL> (2,418)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
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iCRT3

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901751-47-1

>  <URL> (2,419)
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STAT3

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432001-19-9

>  <URL> (2,420)
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18550-98-6

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1453-58-3

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887686-02-4

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   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 O   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
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  6  8  1  0  0  0  0
  5  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  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,424)
3539

>  <Formula> (2,424)
C29H34Cl2N8O4

>  <MolWeight> (2,424)
629.53746

>  <Cat> (2,424)
S8675

>  <Name> (2,424)
H3B-6527

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
FGFR4

>  <Form> (2,424)
free base

>  <CAS> (2,424)
1702259-66-2

>  <URL> (2,424)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/04212015112D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  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  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,425)
3543

>  <Formula> (2,425)
C6H14ClNO2S

>  <MolWeight> (2,425)
199.69886

>  <Cat> (2,425)
S4811

>  <Name> (2,425)
VitaMin U

>  <Synonyms> (2,425)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (2,425)
Others

>  <Form> (2,425)
chloride

>  <CAS> (2,425)
582174

>  <URL> (2,425)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/04212015112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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
    8.4871    2.1000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,426)
3547

>  <Formula> (2,426)
C7H14N2O3

>  <MolWeight> (2,426)
174.19766

>  <Cat> (2,426)
S3852

>  <Name> (2,426)
L-Theanine

>  <Synonyms> (2,426)
N/A

>  <Target> (2,426)
Others

>  <Form> (2,426)
free base

>  <CAS> (2,426)
3081-61-6

>  <URL> (2,426)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/04212015112D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    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  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  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
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  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
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
3549

>  <Formula> (2,427)
C38H44N2O6

>  <MolWeight> (2,427)
624.76576

>  <Cat> (2,427)
S5144

>  <Name> (2,427)
Neferine

>  <Synonyms> (2,427)
(R)-1,2-Dimethoxyaporphine

>  <Target> (2,427)
Others

>  <Form> (2,427)
free base

>  <CAS> (2,427)
2292-16-2

>  <URL> (2,427)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
3553

>  <Formula> (2,428)
C10H14O

>  <MolWeight> (2,428)
150.21756

>  <Cat> (2,428)
S5157

>  <Name> (2,428)
Thymol

>  <Synonyms> (2,428)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (2,428)
Others

>  <Form> (2,428)
free base

>  <CAS> (2,428)
89-83-8

>  <URL> (2,428)
http://www.selleckchem.com/products/thymol.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/04212015112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    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
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,429)
3554

>  <Formula> (2,429)
C14H8O4

>  <MolWeight> (2,429)
240.21092

>  <Cat> (2,429)
S5169

>  <Name> (2,429)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,429)
Anthraflavic acid, Anthraflavin

>  <Target> (2,429)
Others

>  <Form> (2,429)
free base

>  <CAS> (2,429)
84-60-6

>  <URL> (2,429)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,430)
3556

>  <Formula> (2,430)
C18H18N4O2

>  <MolWeight> (2,430)
322.36112

>  <Cat> (2,430)
S8663

>  <Name> (2,430)
Takinib

>  <Synonyms> (2,430)
EDHS-206

>  <Target> (2,430)
TAK1,IRAK4,IRAK1

>  <Form> (2,430)
free base

>  <CAS> (2,430)
1111556-37-6

>  <URL> (2,430)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,431)
3557

>  <Formula> (2,431)
C23H27N3O5S2

>  <MolWeight> (2,431)
489.60758

>  <Cat> (2,431)
S8661

>  <Name> (2,431)
CA3

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
YAP/TEAD interaction

>  <Form> (2,431)
free base

>  <CAS> (2,431)
300802-28-2

>  <URL> (2,431)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,432)
3558

>  <Formula> (2,432)
C19H12F5N5

>  <MolWeight> (2,432)
405.324096

>  <Cat> (2,432)
S8662

>  <Name> (2,432)
PTC-028

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
BMI-1

>  <Form> (2,432)
free base

>  <CAS> (2,432)
1782970-28-8

>  <URL> (2,432)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,433)
3560

>  <Formula> (2,433)
C3H9NO3S

>  <MolWeight> (2,433)
139.17346

>  <Cat> (2,433)
S5131

>  <Name> (2,433)
Homotaurine

>  <Synonyms> (2,433)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (2,433)
GABA receptor

>  <Form> (2,433)
free base

>  <CAS> (2,433)
3687-18-1

>  <URL> (2,433)
http://www.selleckchem.com/products/homotaurine.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/04212015112D

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 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
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 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 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
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
3563

>  <Formula> (2,434)
C29H35N7O

>  <MolWeight> (2,434)
497.6345

>  <Cat> (2,434)
S8557

>  <Name> (2,434)
IDO inhibitor 1

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
IDO

>  <Form> (2,434)
free base

>  <CAS> (2,434)
1668565-74-9

>  <URL> (2,434)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
LLY-283.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2927    1.9618    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  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,435)
3572

>  <Formula> (2,435)
C17H18N4O4

>  <MolWeight> (2,435)
342.34922

>  <Cat> (2,435)
S8479

>  <Name> (2,435)
LLY-283

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
PRMT5

>  <Form> (2,435)
free base

>  <CAS> (2,435)
2040291-27-6

>  <URL> (2,435)
http://www.selleckchem.com/products/lly-283.html

$$$$
S5171 Atrazine.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6371    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.2030    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
  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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  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
3577

>  <Formula> (2,436)
C8H14ClN5

>  <MolWeight> (2,436)
215.68326

>  <Cat> (2,436)
S5171

>  <Name> (2,436)
Atrazine

>  <Synonyms> (2,436)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (2,436)
Others

>  <Form> (2,436)
free base

>  <CAS> (2,436)
1912-24-9

>  <URL> (2,436)
http://www.selleckchem.com/products/atrazine.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04212015112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
3578

>  <Formula> (2,437)
C6H6O4

>  <MolWeight> (2,437)
142.10944

>  <Cat> (2,437)
S5174

>  <Name> (2,437)
Kojic acid

>  <Synonyms> (2,437)
N/A

>  <Target> (2,437)
Tyrosinase

>  <Form> (2,437)
free base

>  <CAS> (2,437)
501-30-4

>  <URL> (2,437)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/04212015112D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    6.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9355    6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3041    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2675    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5911    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    2.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.5911    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 16  2  0  0  0  0
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M  END
>  <Mol_ID> (2,438)
3581

>  <Formula> (2,438)
C43H42O22

>  <MolWeight> (2,438)
910.78038

>  <Cat> (2,438)
S5110

>  <Name> (2,438)
Safflower Yellow

>  <Synonyms> (2,438)
Safflor Yellow

>  <Target> (2,438)
Others

>  <Form> (2,438)
free base

>  <CAS> (2,438)
36338-96-2

>  <URL> (2,438)
http://www.selleckchem.com/products/safflower-yellow.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/04212015112D

 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> (2,439)
3582

>  <Formula> (2,439)
C22H20N2O4

>  <MolWeight> (2,439)
376.4052

>  <Cat> (2,439)
S5111

>  <Name> (2,439)
7-Ethylcamptothecin

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
Others

>  <Form> (2,439)
free base

>  <CAS> (2,439)
78287-27-1

>  <URL> (2,439)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/04212015112D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   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
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (2,440)
3585

>  <Formula> (2,440)
C6H6Na3O9P

>  <MolWeight> (2,440)
322.049511

>  <Cat> (2,440)
S5115

>  <Name> (2,440)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (2,440)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (2,440)
Others

>  <Form> (2,440)
sodium salt

>  <CAS> (2,440)
66170-10-3

>  <URL> (2,440)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
PF-06651600.cdx
csChFnd80/04212015112D

 21 23  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    0.7000    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    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  2  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  1  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  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
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,441)
3588

>  <Formula> (2,441)
C15H19N5O

>  <MolWeight> (2,441)
285.34426

>  <Cat> (2,441)
S8538

>  <Name> (2,441)
PF-06651600

>  <Synonyms> (2,441)
N/A

>  <Target> (2,441)
JAK3 

>  <Form> (2,441)
free base

>  <CAS> (2,441)
1792180-81-4

>  <URL> (2,441)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04212015112D

 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> (2,442)
3589

>  <Formula> (2,442)
C10H12O5

>  <MolWeight> (2,442)
212.19928

>  <Cat> (2,442)
S5113

>  <Name> (2,442)
Propyl gallate

>  <Synonyms> (2,442)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,442)
Others

>  <Form> (2,442)
free base

>  <CAS> (2,442)
121-79-9

>  <URL> (2,442)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,443)
3591

>  <Formula> (2,443)
C8H8O4

>  <MolWeight> (2,443)
168.14672

>  <Cat> (2,443)
S5162

>  <Name> (2,443)
Isovanillic acid

>  <Synonyms> (2,443)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (2,443)
Others

>  <Form> (2,443)
free base

>  <CAS> (2,443)
645-08-9

>  <URL> (2,443)
http://www.selleckchem.com/products/isovanillic-acid.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    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
  3  8  1  6  0  0  0
  3  9  1  1  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  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  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  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,444)
3595

>  <Formula> (2,444)
C20H30O2

>  <MolWeight> (2,444)
302.451

>  <Cat> (2,444)
S5122

>  <Name> (2,444)
Abietic Acid

>  <Synonyms> (2,444)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,444)
PPAR¦Ã,5-lipoxygenase

>  <Form> (2,444)
free base

>  <CAS> (2,444)
514-10-3

>  <URL> (2,444)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
GO-203.cdx
csChFnd80/04212015112D

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free base

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5465-86-1

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http://www.selleckchem.com/products/ml204.html

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Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

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>  <Formula> (2,449)
C25H39NO3

>  <MolWeight> (2,449)
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>  <Cat> (2,449)
S4930

>  <Name> (2,449)
Cetilistat

>  <Synonyms> (2,449)
ATL962

>  <Target> (2,449)
pancreatic lipase

>  <Form> (2,449)
free base

>  <CAS> (2,449)
282526-98-1

>  <URL> (2,449)
http://www.selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,450)
3611

>  <Formula> (2,450)
C30H38N8O2

>  <MolWeight> (2,450)
542.67512

>  <Cat> (2,450)
S8607

>  <Name> (2,450)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
EZH1,EZH2

>  <Form> (2,450)
free base

>  <CAS> (2,450)
1913252-04-6

>  <URL> (2,450)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,451)
3612

>  <Formula> (2,451)
C20H24ClN3O4S

>  <MolWeight> (2,451)
437.94026

>  <Cat> (2,451)
S8692

>  <Name> (2,451)
Stenabolic (SR9009)

>  <Synonyms> (2,451)
N/A

>  <Target> (2,451)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (2,451)
free base

>  <CAS> (2,451)
1379686-30-2

>  <URL> (2,451)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5033 Terconazole.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,452)
3613

>  <Formula> (2,452)
C26H31Cl2N5O3

>  <MolWeight> (2,452)
532.46204

>  <Cat> (2,452)
S5033

>  <Name> (2,452)
Terconazole

>  <Synonyms> (2,452)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (2,452)
Anti-infection

>  <Form> (2,452)
free base

>  <CAS> (2,452)
67915-31-5

>  <URL> (2,452)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/04212015112D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   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
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    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    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    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
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   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
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
    4.8497    2.1000    0.0000 C   0  0  2  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
    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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  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  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,453)
3614

>  <Formula> (2,453)
C27H33NO10S

>  <MolWeight> (2,453)
563.61662

>  <Cat> (2,453)
S5049

>  <Name> (2,453)
Thiocolchicoside

>  <Synonyms> (2,453)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,453)
GABA Receptor

>  <CAS> (2,453)
602-41-5

>  <URL> (2,453)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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    4.2000    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
    8.4870    5.6000    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    5.6000    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
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,454)
3615

>  <Formula> (2,454)
C15H10O5

>  <MolWeight> (2,454)
270.2369

>  <Cat> (2,454)
S8696

>  <Name> (2,454)
2-D08
2-D08

>  <Synonyms> (2,454)
2',3',4'-trihydroxy flavone

>  <Target> (2,454)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (2,454)
free base

>  <CAS> (2,454)
144707-18-6

>  <URL> (2,454)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    0.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,455)
3616

>  <Formula> (2,455)
C16H20Cl3N5

>  <MolWeight> (2,455)
388.7225

>  <Cat> (2,455)
S8278

>  <Name> (2,455)
SHP099 hydrochloride

>  <Synonyms> (2,455)
N/A

>  <Target> (2,455)
phosphatase

>  <Form> (2,455)
hydrochloride 

>  <CAS> (2,455)
1801747-42-1(free base)

>  <URL> (2,455)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    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  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,456)
3617

>  <Formula> (2,456)
C18H22F2N4O

>  <MolWeight> (2,456)
348.3902864

>  <Cat> (2,456)
S5025

>  <Name> (2,456)
Efinaconazole

>  <Synonyms> (2,456)
KP-103

>  <Target> (2,456)
Anti-infection

>  <Form> (2,456)
free base

>  <CAS> (2,456)
164650-44-6

>  <URL> (2,456)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/04212015112D

 22 24  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
    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 N   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
    8.4870    2.8000    0.0000 N   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
   12.1244    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
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8397    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,457)
3619

>  <Formula> (2,457)
C14H11N4NaO2S

>  <MolWeight> (2,457)
322.31751

>  <Cat> (2,457)
S5031

>  <Name> (2,457)
Sulfaquinoxaline sodium

>  <Synonyms> (2,457)
SQ-Na

>  <Target> (2,457)
Anti-infection

>  <Form> (2,457)
sodium salt

>  <CAS> (2,457)
967-80-6

>  <URL> (2,457)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/04212015112D

 13 13  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
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  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    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  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
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,458)
3621

>  <Formula> (2,458)
C7H14O6

>  <MolWeight> (2,458)
194.18246

>  <Cat> (2,458)
S5047

>  <Name> (2,458)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
Others

>  <Form> (2,458)
free base

>  <CAS> (2,458)
617-04-9

>  <URL> (2,458)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04212015112D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2960    6.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2927    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2960    2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,459)
3623

>  <Formula> (2,459)
C25H27N5O10

>  <MolWeight> (2,459)
557.50938

>  <Cat> (2,459)
S5059

>  <Name> (2,459)
Pixantrone Maleate

>  <Synonyms> (2,459)
BBR-2778

>  <Target> (2,459)
Topoisomerase

>  <Form> (2,459)
dimaleate

>  <CAS> (2,459)
144675-97-8

>  <URL> (2,459)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/04212015112D

 77 78  0  0  0  0  0  0  0  0999 V2000
   10.6352   18.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2313   19.0881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1219   20.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352   17.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   17.7738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8567   16.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4030   17.5093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6942   16.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957   17.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8598   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   16.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   18.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2613   16.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0957   18.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   14.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549   15.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4738   17.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4674   14.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,460)
3625

>  <Formula> (2,460)
C52H90CaO20

>  <MolWeight> (2,460)
1075.337

>  <Cat> (2,460)
S5070

>  <Name> (2,460)
Mupirocin calcium

>  <Synonyms> (2,460)
pseudomonic acid A

>  <Target> (2,460)
Anti-infection

>  <Form> (2,460)
calcium salt dihydrate

>  <CAS> (2,460)
115074-43-6

>  <URL> (2,460)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,461)
3636

>  <Formula> (2,461)
C13H16N4O2

>  <MolWeight> (2,461)
260.29174

>  <Cat> (2,461)
S5200

>  <Name> (2,461)
Diaveridine

>  <Synonyms> (2,461)
AI3-23935, CCRIS-3784

>  <Target> (2,461)
DHFR

>  <Form> (2,461)
free base

>  <CAS> (2,461)
5355-16-8

>  <URL> (2,461)
http://selleckchem.com/products/diaveridine.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,462)
3642

>  <Formula> (2,462)
C12H13N4NaO2S

>  <MolWeight> (2,462)
300.31199

>  <Cat> (2,462)
S5210

>  <Name> (2,462)
Sulfamethazine Sodium Salt

>  <Synonyms> (2,462)
Sulfadimethyldiazine Sodium Salt

>  <Target> (2,462)
Anti-infection

>  <Form> (2,462)
sodium salt 

>  <CAS> (2,462)
1981-58-4

>  <URL> (2,462)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
GDC-0810.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,463)
3646

>  <Formula> (2,463)
C26H20ClFN2O2

>  <MolWeight> (2,463)
446.9006032

>  <Cat> (2,463)
S7855

>  <Name> (2,463)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (2,463)
N/A

>  <Target> (2,463)
Estrogen/progestogen Receptor

>  <Form> (2,463)
free base

>  <CAS> (2,463)
1365888-06-7

>  <URL> (2,463)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
SR-18292.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,464)
3647

>  <Formula> (2,464)
C23H30N2O2

>  <MolWeight> (2,464)
366.4965

>  <Cat> (2,464)
S8528

>  <Name> (2,464)
SR-18292

>  <Synonyms> (2,464)
N/A

>  <Target> (2,464)
Others

>  <Form> (2,464)
free base

>  <CAS> (2,464)
2095432-55-4

>  <URL> (2,464)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/04212015112D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,465)
3648

>  <Formula> (2,465)
C26H20N6O

>  <MolWeight> (2,465)
432.4766

>  <Cat> (2,465)
S8645

>  <Name> (2,465)
IWP-O1

>  <Synonyms> (2,465)
N/A

>  <Target> (2,465)
Wnt/beta-catenin

>  <Form> (2,465)
free base

>  <CAS> (2,465)
2074607-48-8

>  <URL> (2,465)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5039 Actarit.cdx
csChFnd80/04212015112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,466)
3649

>  <Formula> (2,466)
C10H11NO3

>  <MolWeight> (2,466)
193.19924

>  <Cat> (2,466)
S5039

>  <Name> (2,466)
Actarit

>  <Synonyms> (2,466)
4-acetylaminophenylacetic acid

>  <Target> (2,466)
Immunology & Inflammation related

>  <Form> (2,466)
free base

>  <CAS> (2,466)
18699-02-0

>  <URL> (2,466)
http://selleckchem.com/products/actarit.html

$$$$
S5045 Nomilin.cdx
csChFnd80/04212015112D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,467)
3651

>  <Formula> (2,467)
C28H34O9

>  <MolWeight> (2,467)
514.56416

>  <Cat> (2,467)
S5045

>  <Name> (2,467)
Nomilin

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
Others

>  <Form> (2,467)
free base

>  <CAS> (2,467)
1063-77-0

>  <URL> (2,467)
http://selleckchem.com/products/nomilin.html

$$$$
S5052 Granisetron.cdx
csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,468)
3652

>  <Formula> (2,468)
C18H24N4O

>  <MolWeight> (2,468)
312.40936

>  <Cat> (2,468)
S5052

>  <Name> (2,468)
Granisetron

>  <Synonyms> (2,468)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,468)
5-HT Receptor

>  <CAS> (2,468)
109889-09-0

>  <URL> (2,468)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 11  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,469)
3653

>  <Formula> (2,469)
C22H24ClFN4

>  <MolWeight> (2,469)
398.9041632

>  <Cat> (2,469)
S5058

>  <Name> (2,469)
Revaprazan Hydrochloride

>  <Synonyms> (2,469)
YH1885

>  <Target> (2,469)
Proton Pump

>  <CAS> (2,469)
178307-42-1

>  <URL> (2,469)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04212015112D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,470)
3654

>  <Formula> (2,470)
C40H52Cl2N8O6

>  <MolWeight> (2,470)
811.79688

>  <Cat> (2,470)
S5062

>  <Name> (2,470)
Daclatasvir Digydrochloride

>  <Synonyms> (2,470)
N/A

>  <Target> (2,470)
HCV Protease

>  <Form> (2,470)
dihydrochloride 

>  <CAS> (2,470)
1009119-65-6

>  <URL> (2,470)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/04212015112D

 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
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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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M  END
>  <Mol_ID> (2,471)
3656

>  <Formula> (2,471)
C23H38N6O6S

>  <MolWeight> (2,471)
526.64942

>  <Cat> (2,471)
S5074

>  <Name> (2,471)
Argatroban Monohydrate

>  <Synonyms> (2,471)
Argatroban hydrate, Argipidine

>  <Target> (2,471)
Thrombin

>  <CAS> (2,471)
141396-28-3

>  <URL> (2,471)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/04212015112D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    8.7573    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    3.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098    5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,472)
3657

>  <Formula> (2,472)
C21H30N4O5S

>  <MolWeight> (2,472)
450.5517

>  <Cat> (2,472)
S5075

>  <Name> (2,472)
Acotiamide

>  <Synonyms> (2,472)
Acofide

>  <Target> (2,472)
AChR

>  <Form> (2,472)
free base

>  <CAS> (2,472)
185106-16-5

>  <URL> (2,472)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04212015112D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,473)
3658

>  <Formula> (2,473)
C21H17ClF4N4O4

>  <MolWeight> (2,473)
500.8306928

>  <Cat> (2,473)
S5077

>  <Name> (2,473)
Regorafenib Monohydrate

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (2,473)
monohydrate

>  <CAS> (2,473)
1019206-88-2

>  <URL> (2,473)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6632    5.1708    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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 10  8  1  0  0  0  0
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 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,474)
3659

>  <Formula> (2,474)
C16H15F6N5O

>  <MolWeight> (2,474)
407.3136192

>  <Cat> (2,474)
S5079

>  <Name> (2,474)
Sitagliptin

>  <Synonyms> (2,474)
MK-0431

>  <Target> (2,474)
DPP-4

>  <Form> (2,474)
free base

>  <CAS> (2,474)
486460-32-6

>  <URL> (2,474)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5084 Carbazochrome.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,475)
3660

>  <Formula> (2,475)
C10H12N4O3

>  <MolWeight> (2,475)
236.22728

>  <Cat> (2,475)
S5084

>  <Name> (2,475)
Carbazochrome

>  <Synonyms> (2,475)
Adedolon, Adchnon, Adrenostazin, Cromadrenal, Adona, AC-17

>  <Target> (2,475)
Others

>  <Form> (2,475)
free base

>  <CAS> (2,475)
69-81-8

>  <URL> (2,475)
http://selleckchem.com/products/carbazochrome.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/04212015112D

 27 29  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
    4.8497    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
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,476)
3662

>  <Formula> (2,476)
C19H11Cl2I2NO3

>  <MolWeight> (2,476)
626.01048

>  <Cat> (2,476)
S5093

>  <Name> (2,476)
Rafoxanide

>  <Synonyms> (2,476)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (2,476)
Anti-infection

>  <Form> (2,476)
free base

>  <CAS> (2,476)
22662-39-1

>  <URL> (2,476)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,477)
3663

>  <Formula> (2,477)
C7H9IN2O

>  <MolWeight> (2,477)
264.06363

>  <Cat> (2,477)
S5100

>  <Name> (2,477)
Pralidoxime Iodide

>  <Synonyms> (2,477)
2-PAM

>  <Target> (2,477)
AChR

>  <Form> (2,477)
iodide salt

>  <CAS> (2,477)
94-63-3

>  <URL> (2,477)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/04212015112D

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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,478)
3668

>  <Formula> (2,478)
C14H11NOS

>  <MolWeight> (2,478)
241.30824

>  <Cat> (2,478)
S5304

>  <Name> (2,478)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (2,478)
2-APT

>  <Target> (2,478)
NADPH-oxidase

>  <Form> (2,478)
free base

>  <CAS> (2,478)
6631-94-3

>  <URL> (2,478)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
BGB-3111.cdx
csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.7440    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,479)
3671

>  <Formula> (2,479)
C24H25N5O3

>  <MolWeight> (2,479)
431.487

>  <Cat> (2,479)
S8542

>  <Name> (2,479)
Btk inhibitor 2

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
BTK

>  <Form> (2,479)
free base

>  <CAS> (2,479)
1558036-85-3

>  <URL> (2,479)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/04212015112D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,480)
3672

>  <Formula> (2,480)
C28H25F3N6O

>  <MolWeight> (2,480)
518.5329096

>  <Cat> (2,480)
S8658

>  <Name> (2,480)
kira6

>  <Synonyms> (2,480)
N/A

>  <Target> (2,480)
Others

>  <CAS> (2,480)
1589527-65-0

>  <URL> (2,480)
http://selleckchem.com/products/kira6.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/04212015112D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
3673

>  <Formula> (2,481)
Cl2Mn

>  <MolWeight> (2,481)
125.844049

>  <Cat> (2,481)
S4827

>  <Name> (2,481)
Manganese chloride

>  <Synonyms> (2,481)
N/A

>  <Target> (2,481)
Others

>  <Form> (2,481)
free base

>  <CAS> (2,481)
2145076

>  <URL> (2,481)
http://selleckchem.com/products/manganese-chloride.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9401    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3318    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,482)
3675

>  <Formula> (2,482)
C18H13BrN2O4S2

>  <MolWeight> (2,482)
465.34082

>  <Cat> (2,482)
S8652

>  <Name> (2,482)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,482)
N/A

>  <Target> (2,482)
CDK

>  <CAS> (2,482)
432001-69-9

>  <URL> (2,482)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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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  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,483)
3676

>  <Formula> (2,483)
C18H15ClN6OS2

>  <MolWeight> (2,483)
430.9343

>  <Cat> (2,483)
S8699

>  <Name> (2,483)
SNS-314 Mesylate

>  <Synonyms> (2,483)
N/A

>  <Target> (2,483)
Aurora Kinase

>  <CAS> (2,483)
1057249-41-8

>  <URL> (2,483)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/04212015112D

 30 29  0  0  0  0  0  0  0  0999 V2000
    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
    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 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
    3.6373    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    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
  3  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  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,484)
3677

>  <Formula> (2,484)
C30H50

>  <MolWeight> (2,484)
410.718

>  <Cat> (2,484)
S4862

>  <Name> (2,484)
Squalene

>  <Synonyms> (2,484)
Spinacene, Supraene, trans-Squalene

>  <Target> (2,484)
Others

>  <Form> (2,484)
free base

>  <CAS> (2,484)
 111-02-4

>  <URL> (2,484)
http://selleckchem.com/products/squalene.html

$$$$
S4957 Linalool.cdx
csChFnd80/04212015112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  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
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    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
    1.2124    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  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
M  END
>  <Mol_ID> (2,485)
3680

>  <Formula> (2,485)
C10H18O

>  <MolWeight> (2,485)
154.24932

>  <Cat> (2,485)
S4957

>  <Name> (2,485)
Linalool

>  <Synonyms> (2,485)
Phantol

>  <Target> (2,485)
NMDAR

>  <Form> (2,485)
free base

>  <CAS> (2,485)
78-70-6

>  <URL> (2,485)
http://selleckchem.com/products/linalool.html

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2663    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2663    4.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5766    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    5.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8442    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    6.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    1.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6755    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9766    5.3252    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 32  1  6  0  0  0
  2  5  1  0  0  0  0
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  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  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
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 28  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,486)
3683

>  <Formula> (2,486)
C27H48O

>  <MolWeight> (2,486)
388.66942

>  <Cat> (2,486)
S5123

>  <Name> (2,486)
Dihydrocholesterol

>  <Synonyms> (2,486)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (2,486)
Others

>  <Form> (2,486)
free base

>  <CAS> (2,486)
80-97-7

>  <URL> (2,486)
http://selleckchem.com/products/dihydrocholesterol.html

$$$$
BMS-935177.cdx
csChFnd80/04212015112D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.3314    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3314    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9687    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 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
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  2  0  0  0  0
 18 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,487)
3684

>  <Formula> (2,487)
C31H26N4O3

>  <MolWeight> (2,487)
502.56314

>  <Cat> (2,487)
S8348

>  <Name> (2,487)
BMS-935177

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
BTK,Trk receptor,c-RET

>  <Form> (2,487)
free base

>  <CAS> (2,487)
1231889-53-4

>  <URL> (2,487)
http://selleckchem.com/products/bms-935177.html

$$$$
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free base

>  <CAS> (2,488)
1643913-93-2

>  <URL> (2,488)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/04212015112D

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Agmatine sulfate

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NOS

>  <CAS> (2,489)
2482-00-0

>  <URL> (2,489)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/04212015112D

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>  <Formula> (2,490)
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>  <Synonyms> (2,490)
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Bcr-Abl

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free base

>  <CAS> (2,490)
1492952-76-7

>  <URL> (2,490)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
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1639417-53-0

>  <URL> (2,491)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
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AS1517499

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N/A

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STAT

>  <Form> (2,492)
free base

>  <CAS> (2,492)
919486-40-1

>  <URL> (2,492)
http://selleckchem.com/products/as1517499.html

$$$$
GLPG1837.cdx
csChFnd80/04212015112D

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>  <Formula> (2,493)
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>  <MolWeight> (2,493)
348.42

>  <Cat> (2,493)
S8698

>  <Name> (2,493)
GLPG1837

>  <Synonyms> (2,493)
ABBV-974

>  <Target> (2,493)
CFTR

>  <Form> (2,493)
free base

>  <CAS> (2,493)
1654725-02-6

>  <URL> (2,493)
http://selleckchem.com/products/glpg1837.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,494)
3695

>  <Formula> (2,494)
C48H48N4O6S2

>  <MolWeight> (2,494)
841.04792

>  <Cat> (2,494)
S5018

>  <Name> (2,494)
Mebhydrolin napadisylate

>  <Synonyms> (2,494)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (2,494)
Histamine Receptor

>  <Form> (2,494)
salt

>  <CAS> (2,494)
6153-33-9

>  <URL> (2,494)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5028 Dalfampridine4-Aminopyridine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,495)
3697

>  <Formula> (2,495)
C5H6N2

>  <MolWeight> (2,495)
94.11454

>  <Cat> (2,495)
S5028

>  <Name> (2,495)
4-Aminopyridine

>  <Synonyms> (2,495)
fampridine, dalfampridine

>  <Target> (2,495)
Potassium Channel

>  <Form> (2,495)
free base

>  <CAS> (2,495)
504-24-5

>  <URL> (2,495)
http://selleckchem.com/products/aminopyridine.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/04212015112D

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    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    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
  7 10  1  0  0  0  0
  8  9  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
M  END
>  <Mol_ID> (2,496)
3700

>  <Formula> (2,496)
C10H14O3

>  <MolWeight> (2,496)
182.21636

>  <Cat> (2,496)
S5032

>  <Name> (2,496)
Mephenesin

>  <Synonyms> (2,496)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,496)
NMDAR

>  <Form> (2,496)
free base

>  <CAS> (2,496)
59-47-2

>  <URL> (2,496)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2737    7.5204    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  2  0  0  0  0
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  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 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,497)
3701

>  <Formula> (2,497)
C21H26ClN

>  <MolWeight> (2,497)
327.89084

>  <Cat> (2,497)
S5034

>  <Name> (2,497)
Melitracen hydrochloride

>  <Synonyms> (2,497)
Thymeol hydrochloride

>  <Target> (2,497)
Dopamine Receptor

>  <Form> (2,497)
hydrochloride 

>  <CAS> (2,497)
10563-70-9

>  <URL> (2,497)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
   11.0182    1.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6565    3.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5514    1.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6746    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0182    4.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2802    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9378    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.0080    4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6522    6.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1754    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.3960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    6.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8097    4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  1  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  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  6  0  0  0
 10 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 13 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,498)
3702

>  <Formula> (2,498)
C28H47NO4S

>  <MolWeight> (2,498)
493.74208

>  <Cat> (2,498)
S5040

>  <Name> (2,498)
Tiamulin

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
Others

>  <Form> (2,498)
free base

>  <CAS> (2,498)
55297-95-5

>  <URL> (2,498)
http://selleckchem.com/products/tiamulin.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/04212015112D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    2.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0391    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    4.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2969    0.2183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,499)
3703

>  <Formula> (2,499)
C20H28ClNO4

>  <MolWeight> (2,499)
381.89362

>  <Cat> (2,499)
S5042

>  <Name> (2,499)
Bevantolol hydrochloride

>  <Synonyms> (2,499)
NC-1400 hydrochloride

>  <Target> (2,499)
Adrenergic Receptor

>  <Form> (2,499)
hydrochloride 

>  <CAS> (2,499)
42864-78-8

>  <URL> (2,499)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5046 Clonixin.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,500)
3705

>  <Formula> (2,500)
C13H11ClN2O2

>  <MolWeight> (2,500)
262.69164

>  <Cat> (2,500)
S5046

>  <Name> (2,500)
Clonixin

>  <Synonyms> (2,500)
Clonixic acid

>  <Target> (2,500)
Immunology & Inflammation related

>  <Form> (2,500)
free base

>  <CAS> (2,500)
 17737-65-4

>  <URL> (2,500)
http://selleckchem.com/products/clonixin.html

$$$$
PHTPP.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5903    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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Estrogen/progestogen Receptor

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free base

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805239-56-9

>  <URL> (2,501)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/04212015112D

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RAF709

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N/A

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Raf

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free base

>  <CAS> (2,502)
1628838-42-5

>  <URL> (2,502)
http://selleckchem.com/products/raf709.html

$$$$
ML221.cdx
csChFnd80/04212015112D

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ML221

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N/A

>  <Target> (2,503)
Others

>  <CAS> (2,503)
877636-42-5

>  <URL> (2,503)
http://selleckchem.com/products/ml221.html

$$$$
S5073 Donepezil.cdx
csChFnd80/04212015112D

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3709

>  <Formula> (2,504)
C24H29NO3

>  <MolWeight> (2,504)
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>  <Cat> (2,504)
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>  <Name> (2,504)
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AChR

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free base

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120014-06-4

>  <URL> (2,504)
http://selleckchem.com/products/donepezil.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04212015112D

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    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,505)
3713

>  <Formula> (2,505)
C20H20N8Na2O5

>  <MolWeight> (2,505)
498.40294

>  <Cat> (2,505)
S5097

>  <Name> (2,505)
Methotrexate disodium

>  <Synonyms> (2,505)
N/A

>  <Target> (2,505)
DHFR,Dehydrogenase

>  <Form> (2,505)
disodium salt

>  <CAS> (2,505)
7413-34-5

>  <URL> (2,505)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/04212015112D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    5.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,506)
3716

>  <Formula> (2,506)
C20H20FKN6O5

>  <MolWeight> (2,506)
482.5067032

>  <Cat> (2,506)
S5245

>  <Name> (2,506)
Raltegravir potassium

>  <Synonyms> (2,506)
N/A

>  <Target> (2,506)
Integrase,HIV Protease

>  <Form> (2,506)
potassium salt

>  <CAS> (2,506)
871038-72-1

>  <URL> (2,506)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   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
    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
3718

>  <Formula> (2,507)
C12H10ClN3O

>  <MolWeight> (2,507)
247.6803

>  <Cat> (2,507)
S5306

>  <Name> (2,507)
 Forchlorfenuron

>  <Synonyms> (2,507)
N/A

>  <Target> (2,507)
Others

>  <Form> (2,507)
free base

>  <CAS> (2,507)
68157-60-8

>  <URL> (2,507)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,508)
3719

>  <Formula> (2,508)
C10H13FN2O5

>  <MolWeight> (2,508)
260.2190232

>  <Cat> (2,508)
S5307

>  <Name> (2,508)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (2,508)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (2,508)
HCV Protease

>  <Form> (2,508)
free base

>  <CAS> (2,508)
863329-66-2

>  <URL> (2,508)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04212015112D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    9.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1013    8.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    9.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3464    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8510    6.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510    8.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   10.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   12.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9376    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9781    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6869    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3554    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3499    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0587    5.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6814    7.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8139    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,509)
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>  <MolWeight> (2,509)
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Ombitasvir(ABT-267)

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
HCV Protease

>  <Form> (2,509)
free base

>  <CAS> (2,509)
1258226-87-7

>  <URL> (2,509)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,510)
3721

>  <Formula> (2,510)
C40H43N7O7S

>  <MolWeight> (2,510)
765.87712

>  <Cat> (2,510)
S5404

>  <Name> (2,510)
Paritaprevir(ABT-450)

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
HCV Protease

>  <Form> (2,510)
free base

>  <CAS> (2,510)
1216941-48-8

>  <URL> (2,510)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
Cu-CPT22.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,511)
3722

>  <Formula> (2,511)
C19H22O7

>  <MolWeight> (2,511)
362.37378

>  <Cat> (2,511)
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>  <Name> (2,511)
Cu-CPT22

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
TLR

>  <Form> (2,511)
free base

>  <CAS> (2,511)
1416324-85-0

>  <URL> (2,511)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,512)
3727

>  <Formula> (2,512)
C3H5Na2O4P

>  <MolWeight> (2,512)
182.022701

>  <Cat> (2,512)
S5048

>  <Name> (2,512)
Fosfomycin Disodium

>  <Synonyms> (2,512)
Phosphonemycin Disodium

>  <Target> (2,512)
Anti-infection

>  <CAS> (2,512)
26016-99-9

>  <URL> (2,512)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/04212015112D

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    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    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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  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  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
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 21  1  0  0  0  0
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 22 25  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
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
3730

>  <Formula> (2,513)
C24H45NO8

>  <MolWeight> (2,513)
475.616

>  <Cat> (2,513)
S5056

>  <Name> (2,513)
Dinoprost tromethamine

>  <Synonyms> (2,513)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (2,513)
Others

>  <Form> (2,513)
tromethamine

>  <CAS> (2,513)
38562-01-5

>  <URL> (2,513)
http://selleckchem.com/products/.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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  6 11  2  0  0  0  0
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 15 16  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
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M  END
>  <Mol_ID> (2,514)
3732

>  <Formula> (2,514)
C23H31ClN4O2S

>  <MolWeight> (2,514)
463.03584

>  <Cat> (2,514)
S4889

>  <Name> (2,514)
Perospirone hydrochloride

>  <Synonyms> (2,514)
SM-9018 hydrochloride

>  <Target> (2,514)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,514)
hydrochloride 

>  <CAS> (2,514)
129273-38-7

>  <URL> (2,514)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6150    2.9579    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
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
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  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
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 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
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 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
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 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,515)
3735

>  <Formula> (2,515)
C13H18N2O6

>  <MolWeight> (2,515)
298.29182

>  <Cat> (2,515)
S5060

>  <Name> (2,515)
 Metadoxine

>  <Synonyms> (2,515)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,515)
Others

>  <Form> (2,515)
salt

>  <CAS> (2,515)
74536-44-0

>  <URL> (2,515)
http://selleckchem.com/products/metadoxine.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/04212015112D

 56 57  0  0  0  0  0  0  0  0999 V2000
    7.3290    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,516)
3740

>  <Formula> (2,516)
C38H68N2O13S

>  <MolWeight> (2,516)
793.01712

>  <Cat> (2,516)
S5227

>  <Name> (2,516)
Erythromycin thiocyanate

>  <Synonyms> (2,516)
N/A

>  <Target> (2,516)
Anti-infection

>  <Form> (2,516)
thiocyanate 

>  <CAS> (2,516)
7704-67-8

>  <URL> (2,516)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5269 J147.cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6  7  1  0  0  0  0
  5  6  2  0  0  0  0
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 16 17  2  0  0  0  0
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 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
 16 22  1  0  0  0  0
  4 15  1  0  0  0  0
  1  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,517)
3744

>  <Formula> (2,517)
C18H17F3N2O2

>  <MolWeight> (2,517)
350.3349896

>  <Cat> (2,517)
S5269

>  <Name> (2,517)
J147

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
Others

>  <Form> (2,517)
free base

>  <CAS> (2,517)
1146963-51-0

>  <URL> (2,517)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/04212015112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    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  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 17 21  1  1  0  0  0
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 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,518)
3745

>  <Formula> (2,518)
C22H28O3

>  <MolWeight> (2,518)
340.45592

>  <Cat> (2,518)
S5273

>  <Name> (2,518)
Canrenone

>  <Synonyms> (2,518)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,518)
Others

>  <Form> (2,518)
free base

>  <CAS> (2,518)
976-71-6

>  <URL> (2,518)
http://selleckchem.com/products/canrenone.html

$$$$
S5274 GS967.cdx
csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7001    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8533    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8897    5.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913    3.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    4.2993    0.0000 F   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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  1  6  1  0  0  0  0
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  1  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
3746

>  <Formula> (2,519)
C14H7F6N3O

>  <MolWeight> (2,519)
347.2152992

>  <Cat> (2,519)
S5274

>  <Name> (2,519)
 GS967

>  <Synonyms> (2,519)
GS458967

>  <Target> (2,519)
Sodium Channel

>  <Form> (2,519)
free base

>  <CAS> (2,519)
1262618-39-2

>  <URL> (2,519)
http://selleckchem.com/products/gs967.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  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
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,520)
3750

>  <Formula> (2,520)
C10H16N5O8P

>  <MolWeight> (2,520)
365.236501

>  <Cat> (2,520)
S5284

>  <Name> (2,520)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,520)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,520)
AMPK

>  <Form> (2,520)
hydrate 

>  <CAS> (2,520)
18422-05-4

>  <URL> (2,520)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    6.0068    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2232    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4470    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6477    6.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,521)
3751

>  <Formula> (2,521)
C14H15NO4

>  <MolWeight> (2,521)
261.2732

>  <Cat> (2,521)
S5308

>  <Name> (2,521)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (2,521)
7-DCCA

>  <Target> (2,521)
Others

>  <Form> (2,521)
free base

>  <CAS> (2,521)
50995-74-9 

>  <URL> (2,521)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5315  PRT4165.cdx
csChFnd80/04212015112D

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    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,522)
3755

>  <Formula> (2,522)
C15H9NO2

>  <MolWeight> (2,522)
235.23746

>  <Cat> (2,522)
S5315

>  <Name> (2,522)
PRT4165

>  <Synonyms> (2,522)
N/A

>  <Target> (2,522)
E3 Ligase ,BMI-1

>  <Form> (2,522)
free base

>  <CAS> (2,522)
31083-55-3

>  <URL> (2,522)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 12  2  0  0  0  0
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 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
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 22 23  2  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
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,523)
3756

>  <Formula> (2,523)
C26H27N3O5S

>  <MolWeight> (2,523)
493.57468

>  <Cat> (2,523)
S5402

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
HCV Protease

>  <Form> (2,523)
free base

>  <CAS> (2,523)
1132935-63-7

>  <URL> (2,523)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5321 Y15.cdx
csChFnd80/04212015112D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    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
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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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
3758

>  <Formula> (2,524)
C6H14Cl4N4

>  <MolWeight> (2,524)
284.01416

>  <Cat> (2,524)
S5321

>  <Name> (2,524)
Y15

>  <Synonyms> (2,524)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (2,524)
FAK

>  <Form> (2,524)
tetrahydrochloride 

>  <CAS> (2,524)
4506-66-5

>  <URL> (2,524)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/04212015112D

 13 12  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    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
    4.8497    2.8000    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
    4.8497    0.0000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  1  2  2  0  0  0  0
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  7 10  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,525)
3759

>  <Formula> (2,525)
C8H12BrNO3

>  <MolWeight> (2,525)
250.08978

>  <Cat> (2,525)
S5324

>  <Name> (2,525)
Oxidopamine (hydrobromide)

>  <Synonyms> (2,525)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (2,525)
Dopamine Receptor

>  <Form> (2,525)
hydrobromide 

>  <CAS> (2,525)
636-00-0

>  <URL> (2,525)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
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 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
3763

>  <Formula> (2,526)
C12H22ClN

>  <MolWeight> (2,526)
215.76278

>  <Cat> (2,526)
S5484

>  <Name> (2,526)
Rimantadine Hydrochloride

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
DNA/RNA Synthesis

>  <Form> (2,526)
hydrochloride 

>  <CAS> (2,526)
1501-84-4

>  <URL> (2,526)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  1  1  0  0  0
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M  END
>  <Mol_ID> (2,527)
3764

>  <Formula> (2,527)
C14H18N6O

>  <MolWeight> (2,527)
286.33232

>  <Cat> (2,527)
S5215

>  <Name> (2,527)
Abacavir

>  <Synonyms> (2,527)
N/A

>  <Target> (2,527)
Reverse Transcriptase

>  <Form> (2,527)
free base

>  <CAS> (2,527)
136470-78-5

>  <URL> (2,527)
http://selleckchem.com/products/abacavir.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/04212015112D

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   11.9137    2.1134    0.0000 O   0  5  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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 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,528)
3767

>  <Formula> (2,528)
C13H11N2NaO2

>  <MolWeight> (2,528)
250.22841

>  <Cat> (2,528)
S5252

>  <Name> (2,528)
Ozagrel sodium

>  <Synonyms> (2,528)
KCT-0809, Cataclot, Xanbo 

>  <Target> (2,528)
Thrombin

>  <CAS> (2,528)
189224-26-8

>  <URL> (2,528)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/04212015112D

 32 34  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
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 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,529)
3768

>  <Formula> (2,529)
C23H29ClFN3O4

>  <MolWeight> (2,529)
465.9454632

>  <Cat> (2,529)
S5253

>  <Name> (2,529)
Cisapride

>  <Synonyms> (2,529)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (2,529)
5-HT Receptor

>  <CAS> (2,529)
81098-60-4

>  <URL> (2,529)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.6363    6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5583    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,530)
3769

>  <Formula> (2,530)
C24H30N2O2

>  <MolWeight> (2,530)
378.5072

>  <Cat> (2,530)
S5257

>  <Name> (2,530)
Doxapram

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Others

>  <Form> (2,530)
free base

>  <CAS> (2,530)
309-29-5

>  <URL> (2,530)
http://selleckchem.com/products/doxapram.html

$$$$
S5262 UNC-926.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,531)
3770

>  <Formula> (2,531)
C16H21BrN2O

>  <MolWeight> (2,531)
337.25474

>  <Cat> (2,531)
S5262

>  <Name> (2,531)
UNC-926

>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
Others

>  <Form> (2,531)
free base

>  <CAS> (2,531)
1184136-10-4

>  <URL> (2,531)
http://selleckchem.com/products/unc-926.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/04212015112D

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free base

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760981-83-7

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http://selleckchem.com/products/solithromycin.html

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3772

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C18H16N2O

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SC66

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Akt

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free base

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871361-88-5

>  <URL> (2,533)
http://selleckchem.com/products/sc66.html

$$$$
S5316 NU2058.cdx
csChFnd80/04212015112D

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CDK

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free base

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161058-83-9

>  <URL> (2,534)
http://selleckchem.com/products/nu2058.html

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csChFnd80/04212015112D

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N/A

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Sodium Channel

>  <CAS> (2,535)
671200

>  <URL> (2,535)
http://selleckchem.com/products/disopyramide.html

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M  END
>  <Mol_ID> (2,536)
3778

>  <Formula> (2,536)
C27H32FN5O2

>  <MolWeight> (2,536)
477.5736832

>  <Cat> (2,536)
S8680

>  <Name> (2,536)
AZD1390

>  <Synonyms> (2,536)
N/A

>  <Target> (2,536)
ATM/ATR

>  <Form> (2,536)
free base

>  <CAS> (2,536)
2089288-03-7

>  <URL> (2,536)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,537)
3780

>  <Formula> (2,537)
C22H25Cl2FN4O3

>  <MolWeight> (2,537)
483.3633032

>  <Cat> (2,537)
S5098

>  <Name> (2,537)
Gefitinib hydrochloride

>  <Synonyms> (2,537)
ZD1839 hydrochloride

>  <Target> (2,537)
EGFR

>  <Form> (2,537)
hydrochloride 

>  <CAS> (2,537)
184475-55-6

>  <URL> (2,537)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,538)
3781

>  <Formula> (2,538)
C26H33NO2

>  <MolWeight> (2,538)
391.54572

>  <Cat> (2,538)
S5233

>  <Name> (2,538)
Fenretinide

>  <Synonyms> (2,538)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,538)
Others

>  <Form> (2,538)
free base

>  <CAS> (2,538)
65646-68-6

>  <URL> (2,538)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,539)
3782

>  <Formula> (2,539)
C12H15N5O3

>  <MolWeight> (2,539)
277.2792

>  <Cat> (2,539)
S5246

>  <Name> (2,539)
Entecavir

>  <Synonyms> (2,539)
N/A

>  <Target> (2,539)
Reverse Transcriptase

>  <Form> (2,539)
free base

>  <CAS> (2,539)
142217-69-4

>  <URL> (2,539)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/04212015112D

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 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
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 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 31 16  1  0  0  0  0
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 27 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,540)
3783

>  <Formula> (2,540)
C27H37N3O7S

>  <MolWeight> (2,540)
547.66358

>  <Cat> (2,540)
S5250

>  <Name> (2,540)
Darunavir

>  <Synonyms> (2,540)
TMC114

>  <Target> (2,540)
HIV Protease

>  <Form> (2,540)
free base

>  <CAS> (2,540)
206361-99-1

>  <URL> (2,540)
http://selleckchem.com/products/darunavir.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/04212015112D

 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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    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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  3  6  2  0  0  0  0
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  9 12  1  0  0  0  0
 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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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,541)
3785

>  <Formula> (2,541)
C20H35NOS

>  <MolWeight> (2,541)
337.563

>  <Cat> (2,541)
S5271

>  <Name> (2,541)
Suloctidil

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
Others

>  <Form> (2,541)
free base

>  <CAS> (2,541)
54767-75-8

>  <URL> (2,541)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4789    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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  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,542)
3786

>  <Formula> (2,542)
C23H26ClN

>  <MolWeight> (2,542)
351.91224

>  <Cat> (2,542)
S5279

>  <Name> (2,542)
Fendiline hydrochloride

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
Calcium Channel,Ras

>  <Form> (2,542)
hydrochloride 

>  <CAS> (2,542)
13636-18-5

>  <URL> (2,542)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/04212015112D

 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
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
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  7 12  2  0  0  0  0
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 10 15  1  0  0  0  0
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 13 16  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,543)
3788

>  <Formula> (2,543)
C21H21FN2O4S

>  <MolWeight> (2,543)
416.4658432

>  <Cat> (2,543)
S5286

>  <Name> (2,543)
Ramatroban

>  <Synonyms> (2,543)
BAY u 3405

>  <Target> (2,543)
Thrombin

>  <Form> (2,543)
free base

>  <CAS> (2,543)
116649-85-5

>  <URL> (2,543)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04212015112D

 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
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  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,544)
3792

>  <Formula> (2,544)
C9H14Cl2N6O2

>  <MolWeight> (2,544)
309.15246

>  <Cat> (2,544)
S5293

>  <Name> (2,544)
Nimustine Hydrochloride

>  <Synonyms> (2,544)
Nidran hydrochloride

>  <Target> (2,544)
DNA/RNA Synthesis

>  <Form> (2,544)
hydrochloride

>  <CAS> (2,544)
55661-38-6

>  <URL> (2,544)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.1295    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    5.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6969    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4185    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    1.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    4.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    3.9396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  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  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,545)
3802

>  <Formula> (2,545)
C21H27ClN2O3

>  <MolWeight> (2,545)
390.90368

>  <Cat> (2,545)
S5337

>  <Name> (2,545)
Rauwolscine hydrochloride

>  <Synonyms> (2,545)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (2,545)
Adrenergic Receptor

>  <Form> (2,545)
hydrochloride 

>  <CAS> (2,545)
6211-32-1

>  <URL> (2,545)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/04212015112D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    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  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,546)
3813

>  <Formula> (2,546)
C18H36Cl2N2O6S

>  <MolWeight> (2,546)
479.45924

>  <Cat> (2,546)
S5420

>  <Name> (2,546)
Clindamycin alcoholate

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
Anti-infection

>  <Form> (2,546)
hydrochloride, monohydrate

>  <CAS> (2,546)
58207-19-5

>  <URL> (2,546)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5446 2-Chloro-1-(4-fluorobenzyl)benzimidazole.cdx
csChFnd80/04212015112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4885    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    5.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    4.3561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.7617    0.0000 F   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  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,547)
3817

>  <Formula> (2,547)
C14H10ClFN2

>  <MolWeight> (2,547)
260.6940032

>  <Cat> (2,547)
S5446

>  <Name> (2,547)
2-Chloro-1-(4-fluorobenzyl)benzimidazole

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
Others

>  <Form> (2,547)
free base

>  <CAS> (2,547)
84946-20-3

>  <URL> (2,547)
http://selleckchem.com/products/2-chloro-1-4-fluorobenzyl-benzimidazole.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/04212015112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  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
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 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> (2,548)
3818

>  <Formula> (2,548)
C19H25ClN2O

>  <MolWeight> (2,548)
332.8676

>  <Cat> (2,548)
S5447

>  <Name> (2,548)
Triprolidine Hydrochloride

>  <Synonyms> (2,548)
N/A

>  <Target> (2,548)
Histamine Receptor

>  <Form> (2,548)
hydrochloride, hydrate

>  <CAS> (2,548)
6138-79-0

>  <URL> (2,548)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,549)
3819

>  <Formula> (2,549)
C8H9NO2

>  <MolWeight> (2,549)
151.16256

>  <Cat> (2,549)
S5449

>  <Name> (2,549)
3-Methoxybenzamide

>  <Synonyms> (2,549)
3-MBA

>  <Target> (2,549)
Transferase

>  <Form> (2,549)
free base

>  <CAS> (2,549)
5813-86-5

>  <URL> (2,549)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    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  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
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,550)
3820

>  <Formula> (2,550)
C20H25Cl2NO

>  <MolWeight> (2,550)
366.3246

>  <Cat> (2,550)
S5479

>  <Name> (2,550)
Cloperastine hydrochloride

>  <Synonyms> (2,550)
HT-11 hydrochloride

>  <Target> (2,550)
Histamine Receptor

>  <Form> (2,550)
hydrochloride 

>  <CAS> (2,550)
14984-68-0

>  <URL> (2,550)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
3821

>  <Formula> (2,551)
C16H25ClN2O2

>  <MolWeight> (2,551)
312.8349

>  <Cat> (2,551)
S5481

>  <Name> (2,551)
Molindone hydrochloride

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
Dopamine Receptor

>  <Form> (2,551)
hydrochloride 

>  <CAS> (2,551)
 15622-65-8

>  <URL> (2,551)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5499 Amantadine.cdx
csChFnd80/04212015112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
3825

>  <Formula> (2,552)
C10H17N

>  <MolWeight> (2,552)
151.24868

>  <Cat> (2,552)
S5499

>  <Name> (2,552)
Amantadine

>  <Synonyms> (2,552)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (2,552)
Anti-infection

>  <Form> (2,552)
free base

>  <CAS> (2,552)
768-94-5

>  <URL> (2,552)
http://selleckchem.com/products/amantadine.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6368    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4228    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7061    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0535    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    5.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0635    2.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0594    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 15 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  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 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24  1  1  0  0  0  0
 21 25  1  6  0  0  0
  1  2  1  0  0  0  0
 11 26  1  1  0  0  0
  2  3  1  1  0  0  0
 12 27  1  6  0  0  0
M  END
>  <Mol_ID> (2,553)
3826

>  <Formula> (2,553)
C21H30O3

>  <MolWeight> (2,553)
330.4611

>  <Cat> (2,553)
S5508

>  <Name> (2,553)
Dehydroepiandrosterone acetate

>  <Synonyms> (2,553)
DHEA acetate, androstenolone acetate

>  <Target> (2,553)
Others

>  <Form> (2,553)
free base

>  <CAS> (2,553)
853-23-6

>  <URL> (2,553)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
S5520 Phenidone.cdx
csChFnd80/04212015112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,554)
3829

>  <Formula> (2,554)
C9H10N2O

>  <MolWeight> (2,554)
162.1885

>  <Cat> (2,554)
S5520

>  <Name> (2,554)
Phenidone

>  <Synonyms> (2,554)
1-phenyl-3-pyrazolidinone

>  <Target> (2,554)
COX,Lipoxygenase

>  <Form> (2,554)
free base

>  <CAS> (2,554)
92-43-3

>  <URL> (2,554)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    4.4172    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
  7  4  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,555)
3830

>  <Formula> (2,555)
C14H18N2O

>  <MolWeight> (2,555)
230.30552

>  <Cat> (2,555)
S8642

>  <Name> (2,555)
GSK'963

>  <Synonyms> (2,555)
N/A

>  <Target> (2,555)
NF-¦ÊB,TNF-alpha

>  <Form> (2,555)
free base

>  <CAS> (2,555)
2049868-46-2

>  <URL> (2,555)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   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
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M  END
>  <Mol_ID> (2,556)
3831

>  <Formula> (2,556)
C6H4K2NO8V

>  <MolWeight> (2,556)
347.23596

>  <Cat> (2,556)
S8651

>  <Name> (2,556)
bpV (HOpic)

>  <Synonyms> (2,556)
Bisperoxovanadium(HOpic)

>  <Target> (2,556)
PTEN

>  <Form> (2,556)
potassium 

>  <CAS> (2,556)
722494-26-0

>  <URL> (2,556)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,557)
3832

>  <Formula> (2,557)
C15H9BrN2O6S2

>  <MolWeight> (2,557)
457.27576

>  <Cat> (2,557)
S8250

>  <Name> (2,557)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
Bcl-6

>  <CAS> (2,557)
301356-95-6

>  <URL> (2,557)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,558)
3833

>  <Formula> (2,558)
C23H24Cl2FN3O3

>  <MolWeight> (2,558)
480.3593632

>  <Cat> (2,558)
S8726

>  <Name> (2,558)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
VEGFR

>  <Form> (2,558)
dihydrochloride 

>  <CAS> (2,558)
1360460-82-7

>  <URL> (2,558)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,559)
3834

>  <Formula> (2,559)
C26H21F2N5O3

>  <MolWeight> (2,559)
489.4734464

>  <Cat> (2,559)
S8721

>  <Name> (2,559)
DCC-2618

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
c-Kit

>  <CAS> (2,559)
 1225278-16-9

>  <URL> (2,559)
http://selleckchem.com/products/dcc-2618.html

$$$$
ISO-1.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,560)
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>  <Cat> (2,560)
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>  <Name> (2,560)
ISO-1

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
Immunology & Inflammation related

>  <Form> (2,560)
free base

>  <CAS> (2,560)
478336-92-4

>  <URL> (2,560)
http://selleckchem.com/products/iso-1.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/04212015112D

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    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    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
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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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    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   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
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    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
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,561)
3839

>  <Formula> (2,561)
C21H28O2

>  <MolWeight> (2,561)
312.44582

>  <Cat> (2,561)
S3792

>  <Name> (2,561)
Guggulsterone E&Z

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
FXR

>  <Form> (2,561)
free base

>  <CAS> (2,561)
95975-55-6

>  <URL> (2,561)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4862    3.4827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    3.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    4.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    4.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2190    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    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  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  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
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 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,562)
3841

>  <Formula> (2,562)
C22H28ClNO2

>  <MolWeight> (2,562)
373.91622

>  <Cat> (2,562)
S3972

>  <Name> (2,562)
Lobeline hydrochloride

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
AChR,Opioid Receptor

>  <Form> (2,562)
hydrochloride 

>  <CAS> (2,562)
134-63-4

>  <URL> (2,562)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687    6.0617    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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,563)
3844

>  <Formula> (2,563)
C18H21N3O3S

>  <MolWeight> (2,563)
359.44264

>  <Cat> (2,563)
S4845

>  <Name> (2,563)
Rabeprazole

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
Proton Pump

>  <Form> (2,563)
free base

>  <CAS> (2,563)
117976-89-3

>  <URL> (2,563)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    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  1  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  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,564)
3847

>  <Formula> (2,564)
C20H27NaO5S

>  <MolWeight> (2,564)
402.48015

>  <Cat> (2,564)
S4853

>  <Name> (2,564)
Ecabet sodium

>  <Synonyms> (2,564)
TA-2711, TA-2711E

>  <Target> (2,564)
Others

>  <Form> (2,564)
sodium salt 

>  <CAS> (2,564)
86408-72-2

>  <URL> (2,564)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4992 Nanofin.cdx
csChFnd80/04212015112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.0879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6379    2.0879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2239    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    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  1  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
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,565)
3851

>  <Formula> (2,565)
C7H15N

>  <MolWeight> (2,565)
113.2007

>  <Cat> (2,565)
S4992

>  <Name> (2,565)
Nanofin

>  <Synonyms> (2,565)
2,6-Dimethylpiperidine; Lupetidine; Naniopinum

>  <Target> (2,565)
AChR

>  <CAS> (2,565)
504-03-0

>  <URL> (2,565)
http://selleckchem.com/products/nanofin.html

$$$$
S4996 AN-2690.cdx
csChFnd80/04212015112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.7916    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    2.5325    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.2673    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
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  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
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,566)
3852

>  <Formula> (2,566)
C7H6BFO2

>  <MolWeight> (2,566)
151.9307432

>  <Cat> (2,566)
S4996

>  <Name> (2,566)
Tavaborole (AN-2690)

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Anti-infection

>  <Form> (2,566)
free base

>  <CAS> (2,566)
174671-46-6

>  <URL> (2,566)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5011 Disodium Phosphate.cdx
csChFnd80/04212015112D

  1  0  0  0  0  0  0  0  0  0999 V2000
  114.0866 -148.6984    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
?Na2HPO4?
M  END
>  <Mol_ID> (2,567)
3853

>  <Formula> (2,567)
R

>  <Cat> (2,567)
S5011

>  <Name> (2,567)
Disodium Phosphate

>  <Synonyms> (2,567)
Disodium hydrogen orthophosphate, Sodium hydrogen phosphate, Sodium phosphate dibasic

>  <Target> (2,567)
Others

>  <Form> (2,567)
disodium salt

>  <CAS> (2,567)
7558-79-4

>  <URL> (2,567)
http://selleckchem.com/products/disodium-phosphate.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/04212015112D

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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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  3  4  2  0  0  0  0
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 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> (2,568)
3854

>  <Formula> (2,568)
C24H24F3N5O5S3

>  <MolWeight> (2,568)
615.6680696

>  <Cat> (2,568)
S5069

>  <Name> (2,568)
Dabrafenib Mesylate

>  <Synonyms> (2,568)
GSK2118436 Mesylate

>  <Target> (2,568)
Raf

>  <Form> (2,568)
mesylate

>  <CAS> (2,568)
1195768-06-9

>  <URL> (2,568)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3845    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    4.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    7.1301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    4.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5235    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0845    8.4706    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
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 11  5  1  0  0  0  0
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 16  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 18 12  1  0  0  0  0
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 17 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,569)
3855

>  <Formula> (2,569)
C18H19NOS

>  <MolWeight> (2,569)
297.41456

>  <Cat> (2,569)
S5071

>  <Name> (2,569)
Duloxetine

>  <Synonyms> (2,569)
LY-248686

>  <Target> (2,569)
5-HT Receptor

>  <Form> (2,569)
free base

>  <CAS> (2,569)
116539-59-4

>  <URL> (2,569)
http://selleckchem.com/products/duloxetine.html

$$$$
S5072 Rosuvastatin.cdx
csChFnd80/04212015112D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   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 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
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,570)
3856

>  <Formula> (2,570)
C22H28FN3O6S

>  <MolWeight> (2,570)
481.5376232

>  <Cat> (2,570)
S5072

>  <Name> (2,570)
Rosuvastatin

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
HMG-CoA Reductase

>  <CAS> (2,570)
287714-41-4

>  <URL> (2,570)
http://selleckchem.com/products/rosuvastatin.html

$$$$
S5087 Tianeptine.cdx
csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0018    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5770    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
 11 28  2  0  0  0  0
 11 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,571)
3857

>  <Formula> (2,571)
C21H25ClN2O4S

>  <MolWeight> (2,571)
436.9522

>  <Cat> (2,571)
S5087

>  <Name> (2,571)
Tianeptine

>  <Synonyms> (2,571)
S-1574, JNJ-39823277, TPI-1062

>  <Target> (2,571)
Opioid Receptor

>  <Form> (2,571)
free base

>  <CAS> (2,571)
72797-41-2

>  <URL> (2,571)
http://selleckchem.com/products/tianeptine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/04212015112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  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
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,572)
3859

>  <Formula> (2,572)
C20H21NO4

>  <MolWeight> (2,572)
339.38504

>  <Cat> (2,572)
S5153

>  <Name> (2,572)
Tetrahydroberberine

>  <Synonyms> (2,572)
Canadine

>  <Target> (2,572)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,572)
free base

>  <CAS> (2,572)
522-97-4

>  <URL> (2,572)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,573)
3862

>  <Formula> (2,573)
C14H10F3NO5

>  <MolWeight> (2,573)
329.2281096

>  <Cat> (2,573)
S5325

>  <Name> (2,573)
Nitisinone

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
Others

>  <Form> (2,573)
free base

>  <CAS> (2,573)
104206-65-7

>  <URL> (2,573)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/04212015112D

 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
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 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> (2,574)
3863

>  <Formula> (2,574)
C17H12N2O2

>  <MolWeight> (2,574)
276.28938

>  <Cat> (2,574)
S5327

>  <Name> (2,574)
Meisoindigo

>  <Synonyms> (2,574)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,574)
Others

>  <Form> (2,574)
free base

>  <CAS> (2,574)
97207-47-1

>  <URL> (2,574)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 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
    2.8000    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
    4.9000    3.6373    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
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   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    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    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
   11.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,575)
3864

>  <Formula> (2,575)
C15H11ClFN3O2

>  <MolWeight> (2,575)
319.7181432

>  <Cat> (2,575)
S5329

>  <Name> (2,575)
FAAH-IN-2

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
FAAH

>  <Form> (2,575)
free base

>  <CAS> (2,575)
184475-71-6

>  <URL> (2,575)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/04212015112D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    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
  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
  9 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
 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
 16 19  1  0  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  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,576)
3865

>  <Formula> (2,576)
C34H56N2O10

>  <MolWeight> (2,576)
652.81584

>  <Cat> (2,576)
S5341

>  <Name> (2,576)
Metroprolol succinate

>  <Synonyms> (2,576)
Metoprolol succinate

>  <Target> (2,576)
Adrenergic Receptor

>  <Form> (2,576)
succinate

>  <CAS> (2,576)
98418-47-4

>  <URL> (2,576)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    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
    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  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  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,577)
3870

>  <Formula> (2,577)
C19H12O2

>  <MolWeight> (2,577)
272.29738

>  <Cat> (2,577)
S5158

>  <Name> (2,577)
alpha-Naphthoflavone

>  <Synonyms> (2,577)
7,8-benzoflavone

>  <Target> (2,577)
Aromatase

>  <Form> (2,577)
free base

>  <CAS> (2,577)
604-59-1

>  <URL> (2,577)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/04212015112D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    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
    4.8497    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
    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
    6.0622    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    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
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    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  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
 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
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 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
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,578)
3872

>  <Formula> (2,578)
C33H39N5O7S

>  <MolWeight> (2,578)
649.75706

>  <Cat> (2,578)
S5234

>  <Name> (2,578)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,578)
Intedanib, BIBF 1120

>  <Target> (2,578)
VEGFR,FGFR,PDGFR

>  <Form> (2,578)
ethanesulfonate 

>  <CAS> (2,578)
656247-18-6

>  <URL> (2,578)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/04212015112D

 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
 11 12  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
 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> (2,579)
3874

>  <Formula> (2,579)
C29H31FN4O7

>  <MolWeight> (2,579)
566.5774432

>  <Cat> (2,579)
S5242

>  <Name> (2,579)
Cediranib Maleate

>  <Synonyms> (2,579)
AZD-2171 maleate

>  <Target> (2,579)
VEGFR

>  <Form> (2,579)
maleate

>  <CAS> (2,579)
 857036-77-2

>  <URL> (2,579)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,580)
3877

>  <Formula> (2,580)
C35H43N5O4

>  <MolWeight> (2,580)
597.74702

>  <Cat> (2,580)
S5258

>  <Name> (2,580)
Revefenacin

>  <Synonyms> (2,580)
TD-4208, GSK-1160724

>  <Target> (2,580)
AChR

>  <CAS> (2,580)
864750-70-9

>  <URL> (2,580)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,581)
3878

>  <Formula> (2,581)
C14H18O3

>  <MolWeight> (2,581)
234.29092

>  <Cat> (2,581)
S5266

>  <Name> (2,581)
Stiripentol

>  <Synonyms> (2,581)
BCX2600

>  <Target> (2,581)
Others

>  <CAS> (2,581)
49763-96-4

>  <URL> (2,581)
http://selleckchem.com/products/stiripentol.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,582)
3880

>  <Formula> (2,582)
C13H14ClN3O2

>  <MolWeight> (2,582)
279.72216

>  <Cat> (2,582)
S5319

>  <Name> (2,582)
AWD 131-138

>  <Synonyms> (2,582)
Imepitoin, ELB-138

>  <Target> (2,582)
Others

>  <Form> (2,582)
free base

>  <CAS> (2,582)
188116-07-6

>  <URL> (2,582)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5364 DY131.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,583)
3886

>  <Formula> (2,583)
C18H21N3O2

>  <MolWeight> (2,583)
311.37824

>  <Cat> (2,583)
S5364

>  <Name> (2,583)
DY131

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
Estrogen/progestogen Receptor

>  <Form> (2,583)
free base

>  <CAS> (2,583)
95167-41-2

>  <URL> (2,583)
http://selleckchem.com/products/dy131.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,584)
3896

>  <Formula> (2,584)
C15H10O3

>  <MolWeight> (2,584)
238.2381

>  <Cat> (2,584)
S5380

>  <Name> (2,584)
7-Hydroxyflavone

>  <Synonyms> (2,584)
N/A

>  <Form> (2,584)
free base

>  <CAS> (2,584)
6665-86-7 

>  <URL> (2,584)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/04212015112D

 24 23  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    2.4249    2.1000    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    2.8000    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
    0.0000    2.1000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    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
  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  2  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
 15 18  2  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
M  END
>  <Mol_ID> (2,585)
3899

>  <Formula> (2,585)
C22H42O2

>  <MolWeight> (2,585)
338.56768

>  <Cat> (2,585)
S5383

>  <Name> (2,585)
Erucic acid

>  <Synonyms> (2,585)
cis-13-docosenoic acid

>  <Target> (2,585)
Others

>  <Form> (2,585)
free base

>  <CAS> (2,585)
112-86-7

>  <URL> (2,585)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/04212015112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
3906

>  <Formula> (2,586)
C15H15Cl2N2NaO8

>  <MolWeight> (2,586)
445.18397

>  <Cat> (2,586)
S5410

>  <Name> (2,586)
Chloramphenicol sodium succinate

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
Anti-infection

>  <Form> (2,586)
sodium salt

>  <CAS> (2,586)
982-57-0

>  <URL> (2,586)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5422 Trimethyloctadecylammonium bromide.cdx
csChFnd80/04212015112D

 23 21  0  0  0  0  0  0  0  0999 V2000
   18.2225    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0175    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4273    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8405    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6696    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9304    2.0858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3936    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6590    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5369    3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0119    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223    0.0000    0.0000 Br  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
  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,587)
3908

>  <Formula> (2,587)
C21H46BrN

>  <MolWeight> (2,587)
392.50064

>  <Cat> (2,587)
S5422

>  <Name> (2,587)
Trimethyloctadecylammonium bromide

>  <Synonyms> (2,587)
Octadecyltrimethylammonium bromide

>  <Target> (2,587)
Dynamin

>  <Form> (2,587)
bromide 

>  <CAS> (2,587)
1120-02-1

>  <URL> (2,587)
http://selleckchem.com/products/trimethyloctadecylammonium-bromide.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/04212015112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    1.1636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,588)
3909

>  <Formula> (2,588)
C8H6Cl2F3NO

>  <MolWeight> (2,588)
260.0405496

>  <Cat> (2,588)
S5423

>  <Name> (2,588)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
Reverse Transcriptase

>  <Form> (2,588)
hydrochloride 

>  <CAS> (2,588)
173676-59-0

>  <URL> (2,588)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    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
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,589)
3911

>  <Formula> (2,589)
C8H8O3

>  <MolWeight> (2,589)
152.14732

>  <Cat> (2,589)
S5425

>  <Name> (2,589)
Phenylglyoxal hydrate

>  <Synonyms> (2,589)
1-Phenylethanedione hydrate

>  <Target> (2,589)
Dehydrogenase

>  <Form> (2,589)
free base

>  <CAS> (2,589)
1075-06-5

>  <URL> (2,589)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/04212015112D

  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> (2,590)
3912

>  <Formula> (2,590)
C3H3BrO3

>  <MolWeight> (2,590)
166.95812

>  <Cat> (2,590)
S5426

>  <Name> (2,590)
Bromopyruvic acid

>  <Synonyms> (2,590)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (2,590)
Others

>  <Form> (2,590)
free base

>  <CAS> (2,590)
1113-59-3

>  <URL> (2,590)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5427 Alloxazine.cdx
csChFnd80/04212015112D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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
    8.4870    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,591)
3913

>  <Formula> (2,591)
C10H6N4O2

>  <MolWeight> (2,591)
214.18024

>  <Cat> (2,591)
S5427

>  <Name> (2,591)
Alloxazine

>  <Synonyms> (2,591)
Isoalloxazine

>  <Target> (2,591)
Adenosine Receptor

>  <Form> (2,591)
free base

>  <CAS> (2,591)
490-59-5

>  <URL> (2,591)
http://selleckchem.com/products/alloxazine.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    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  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 11  2  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  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,592)
3914

>  <Formula> (2,592)
C17H21ClN2S

>  <MolWeight> (2,592)
320.88004

>  <Cat> (2,592)
S5428

>  <Name> (2,592)
Promazine hydrochloride

>  <Synonyms> (2,592)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,592)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,592)
hydrochloride 

>  <CAS> (2,592)
53-60-1

>  <URL> (2,592)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5429 Diallyl sulfide.cdx
csChFnd80/04212015112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6624    0.6873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0000    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  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,593)
3915

>  <Formula> (2,593)
C6H10S

>  <MolWeight> (2,593)
114.2086

>  <Cat> (2,593)
S5429

>  <Name> (2,593)
Diallyl sulfide

>  <Synonyms> (2,593)
Allyl Sulfide

>  <Target> (2,593)
P450 (e.g. CYP17)

>  <Form> (2,593)
free base

>  <CAS> (2,593)
592-88-1

>  <URL> (2,593)
http://selleckchem.com/products/diallyl-sulfide.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/04212015112D

 19 19  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 O   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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   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  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 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
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,594)
3916

>  <Formula> (2,594)
C15H25NO3

>  <MolWeight> (2,594)
267.3639

>  <Cat> (2,594)
S5430

>  <Name> (2,594)
Metoprolol

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
Adrenergic Receptor

>  <Form> (2,594)
free base

>  <CAS> (2,594)
51384-51-1

>  <URL> (2,594)
http://selleckchem.com/products/metoprolol.html

$$$$
S5431 L-Homoarginine hydrochloride.cdx
csChFnd80/04212015112D

 14 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    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
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,595)
3917

>  <Formula> (2,595)
C7H17ClN4O2

>  <MolWeight> (2,595)
224.68848

>  <Cat> (2,595)
S5431

>  <Name> (2,595)
L-Homoarginine hydrochloride

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
phosphatase

>  <Form> (2,595)
hydrochloride 

>  <CAS> (2,595)
1483-01-8

>  <URL> (2,595)
http://selleckchem.com/products/l-homoarginine-hydrochloride.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  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
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,596)
3918

>  <Formula> (2,596)
C16H19Cl2N

>  <MolWeight> (2,596)
296.23476

>  <Cat> (2,596)
S5432

>  <Name> (2,596)
Dibenamine Hydrochloride

>  <Synonyms> (2,596)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (2,596)
Adrenergic Receptor

>  <Form> (2,596)
hydrochloride 

>  <CAS> (2,596)
55-43-6

>  <URL> (2,596)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5434 3-Methylpyrazole-5-carboxylic acid.cdx
csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    1.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    2.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    4.9429    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  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,597)
3920

>  <Formula> (2,597)
C5H6N2O2

>  <MolWeight> (2,597)
126.11334

>  <Cat> (2,597)
S5434

>  <Name> (2,597)
AS057278

>  <Synonyms> (2,597)
3-Methylpyrazole-5-carboxylic acid
3-Methylpyrazole-5-carboxylic acid

>  <Target> (2,597)
Others

>  <Form> (2,597)
free base

>  <CAS> (2,597)
402-61-9

>  <URL> (2,597)
http://selleckchem.com/products/as057278.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8625    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    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  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,598)
3922

>  <Formula> (2,598)
C14H8Cl4

>  <MolWeight> (2,598)
318.02532

>  <Cat> (2,598)
S5437

>  <Name> (2,598)
4,4'-DDE

>  <Synonyms> (2,598)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (2,598)
Estrogen/progestogen Receptor

>  <Form> (2,598)
free base

>  <CAS> (2,598)
72-55-9

>  <URL> (2,598)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
3923

>  <Formula> (2,599)
C12H9ClO2S

>  <MolWeight> (2,599)
252.71666

>  <Cat> (2,599)
S5438

>  <Name> (2,599)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (2,599)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (2,599)
HDAC

>  <Form> (2,599)
free base

>  <CAS> (2,599)
1623-93-4

>  <URL> (2,599)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/04212015112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    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
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,600)
3924

>  <Formula> (2,600)
C8H6BrN

>  <MolWeight> (2,600)
196.04394

>  <Cat> (2,600)
S5439

>  <Name> (2,600)
5-Bromoindole

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
GSK-3

>  <Form> (2,600)
free base

>  <CAS> (2,600)
10075-50-0

>  <URL> (2,600)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5441 1-Naphthyl phosphate potassium salt.cdx
csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    4.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    4.9457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0986    6.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    3.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    5.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1797    5.6701    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
3926

>  <Formula> (2,601)
C10H8KO4P

>  <MolWeight> (2,601)
262.240181

>  <Cat> (2,601)
S5441

>  <Name> (2,601)
1-Naphthyl phosphate potassium salt

>  <Synonyms> (2,601)
¦Á-Naphthyl acid phosphate monopotassium salt

>  <Target> (2,601)
phosphatase

>  <Form> (2,601)
potassium salt

>  <CAS> (2,601)
100929-85-9

>  <URL> (2,601)
http://selleckchem.com/products/1-naphthyl-phosphate-potassium-salt.html

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0972    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
    3.6357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,602)
3927

>  <Formula> (2,602)
C7H5BrO3

>  <MolWeight> (2,602)
217.0168

>  <Cat> (2,602)
S5444

>  <Name> (2,602)
4-Bromo-3-hydroxybenzoic acid

>  <Synonyms> (2,602)
N/A

>  <Target> (2,602)
Decarboxylase

>  <Form> (2,602)
free base

>  <CAS> (2,602)
14348-38-0

>  <URL> (2,602)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8451    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    5.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854    1.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978    0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8850    2.4286    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
  4  8  2  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
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,603)
3928

>  <Formula> (2,603)
C21H16N2O9S2

>  <MolWeight> (2,603)
504.48974

>  <Cat> (2,603)
S5445

>  <Name> (2,603)
AMI-1, free acid

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
Histone Methyltransferase

>  <Form> (2,603)
free base

>  <CAS> (2,603)
134-47-4

>  <URL> (2,603)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/04212015112D

 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> (2,604)
3929

>  <Formula> (2,604)
C11H12O4

>  <MolWeight> (2,604)
208.21058

>  <Cat> (2,604)
S5451

>  <Name> (2,604)
Ferulic acid methyl ester

>  <Synonyms> (2,604)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (2,604)
Immunology & Inflammation related

>  <Form> (2,604)
free base

>  <CAS> (2,604)
149567

>  <URL> (2,604)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/04212015112D

 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> (2,605)
3930

>  <Formula> (2,605)
C20H14ClNO4

>  <MolWeight> (2,605)
367.78246

>  <Cat> (2,605)
S5452

>  <Name> (2,605)
Sanguinarine chloride

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
phosphatase

>  <Form> (2,605)
chloride 

>  <CAS> (2,605)
5578-73-4

>  <URL> (2,605)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/04212015112D

 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> (2,606)
3932

>  <Formula> (2,606)
C42H68O13

>  <MolWeight> (2,606)
780.98152

>  <Cat> (2,606)
S5454

>  <Name> (2,606)
Saikosaponin D

>  <Synonyms> (2,606)
N/A

>  <Target> (2,606)
ATPase

>  <Form> (2,606)
free base

>  <CAS> (2,606)
20874-52-6

>  <URL> (2,606)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/04212015112D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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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   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
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  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (2,607)
3936

>  <Formula> (2,607)
C29H36O15

>  <MolWeight> (2,607)
624.58714

>  <Cat> (2,607)
S5458

>  <Name> (2,607)
Verbascoside

>  <Synonyms> (2,607)
Acteoside, Kusaginin

>  <Target> (2,607)
Immunology & Inflammation related

>  <Form> (2,607)
free base

>  <CAS> (2,607)
61276-17-3

>  <URL> (2,607)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715    6.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0753    8.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
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  4 10  1  0  0  0  0
 11  5  1  1  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 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
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M  END
>  <Mol_ID> (2,608)
3937

>  <Formula> (2,608)
C15H22O9

>  <MolWeight> (2,608)
346.32978

>  <Cat> (2,608)
S5459

>  <Name> (2,608)
Aucubin

>  <Synonyms> (2,608)
Rhinanthin

>  <Target> (2,608)
Immunology & Inflammation related

>  <Form> (2,608)
free base

>  <CAS> (2,608)
479-98-1

>  <URL> (2,608)
http://selleckchem.com/products/aucubin.html

$$$$
S5461 Cimicifugoside.cdx
csChFnd80/04212015112D

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  1 35  1  1  0  0  0
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 29 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 21  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  1  0  0  0
 41 43  1  1  0  0  0
 32 44  1  0  0  0  0
  1 44  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 45 46  1  0  0  0  0
 39 45  1  1  0  0  0
 19  9  1  1  0  0  0
 32 49  1  6  0  0  0
 25 50  1  6  0  0  0
 33 51  1  6  0  0  0
M  END
>  <Mol_ID> (2,609)
3939

>  <Formula> (2,609)
C37H54O11

>  <MolWeight> (2,609)
674.81806

>  <Cat> (2,609)
S5461

>  <Name> (2,609)
Cimicifugoside

>  <Synonyms> (2,609)
N/A

>  <Target> (2,609)
Others

>  <Form> (2,609)
free base

>  <CAS> (2,609)
66176-93-0

>  <URL> (2,609)
http://selleckchem.com/products/cimicifugoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    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
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7210    3.0225    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  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  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 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,610)
3942

>  <Formula> (2,610)
C20H16O5

>  <MolWeight> (2,610)
336.33804

>  <Cat> (2,610)
S5464

>  <Name> (2,610)
Psoralidin

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
Estrogen/progestogen Receptor

>  <Form> (2,610)
free base

>  <CAS> (2,610)
18642-23-4

>  <URL> (2,610)
http://selleckchem.com/products/psoralidin.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    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  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
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  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
M  END
>  <Mol_ID> (2,611)
3951

>  <Formula> (2,611)
C18H23ClN2

>  <MolWeight> (2,611)
302.84162

>  <Cat> (2,611)
S5485

>  <Name> (2,611)
Desipramine Hydrochloride

>  <Synonyms> (2,611)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,611)
5-HT Receptor

>  <Form> (2,611)
hydrochloride 

>  <CAS> (2,611)
 58-28-6

>  <URL> (2,611)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/04212015112D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.1603    2.0488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    3.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.3344    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  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,612)
3953

>  <Formula> (2,612)
C10H24N4O4S

>  <MolWeight> (2,612)
296.38696

>  <Cat> (2,612)
S5496

>  <Name> (2,612)
Guanethidine Monosulfate

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
Others

>  <Form> (2,612)
sulfate 

>  <CAS> (2,612)
645-43-2

>  <URL> (2,612)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   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
    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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  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
 14 15  1  0  0  0  0
 14 19  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
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,613)
3954

>  <Formula> (2,613)
C18H22N2S

>  <MolWeight> (2,613)
298.44568

>  <Cat> (2,613)
S5506

>  <Name> (2,613)
Vortioxetine

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
5-HT Receptor

>  <Form> (2,613)
free base

>  <CAS> (2,613)
508233-74-7

>  <URL> (2,613)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    7.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    6.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    5.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    7.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    2.0332    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
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
3956

>  <Formula> (2,614)
C22H21O2P

>  <MolWeight> (2,614)
348.374701

>  <Cat> (2,614)
S5511

>  <Name> (2,614)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (2,614)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(tripheny

>  <Target> (2,614)
AChR

>  <Form> (2,614)
free base

>  <CAS> (2,614)
1099-45-2

>  <URL> (2,614)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/04212015112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  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  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,615)
3959

>  <Formula> (2,615)
C14H8O9

>  <MolWeight> (2,615)
320.20792

>  <Cat> (2,615)
S5516

>  <Name> (2,615)
Ellagic Acid hydrate

>  <Synonyms> (2,615)
N/A

>  <Target> (2,615)
Casein Kinase

>  <Form> (2,615)
monohydrate 

>  <CAS> (2,615)
 314041-08-2

>  <URL> (2,615)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5519 4-Methylsalicylic acid.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2260    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    6.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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> (2,616)
3962

>  <Formula> (2,616)
C8H8O3

>  <MolWeight> (2,616)
152.14732

>  <Cat> (2,616)
S5519

>  <Name> (2,616)
4-Methylsalicylic acid

>  <Synonyms> (2,616)
m-Cresotic acid,  2-Hydroxy-4-methylbenzoic acid, m-Cresotinic acid, 2-Hydroxy-p-toluic acid

>  <Target> (2,616)
Others

>  <Form> (2,616)
free base

>  <CAS> (2,616)
50-85-1

>  <URL> (2,616)
http://selleckchem.com/products/4-methylsalicylic-acid.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.0714    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9212    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0716    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2125    6.1066    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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,617)
3963

>  <Formula> (2,617)
C20H6Br4Na2O5

>  <MolWeight> (2,617)
691.85418

>  <Cat> (2,617)
S5521

>  <Name> (2,617)
Eosin Y Disodium

>  <Synonyms> (2,617)
N/A

>  <Target> (2,617)
Others

>  <Form> (2,617)
disodium salt

>  <CAS> (2,617)
17372-87-1

>  <URL> (2,617)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S5522 S-Trityl-L-cysteine.cdx
csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.3997    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    2.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2998    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    4.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 11 26  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,618)
3964

>  <Formula> (2,618)
C22H21NO2S

>  <MolWeight> (2,618)
363.47264

>  <Cat> (2,618)
S5522

>  <Name> (2,618)
H-Cys(Trt)-OH

>  <Synonyms> (2,618)
L-Cys(Trt)-OH, H-L-Cys(Trt)-OH, S-Tritylcysteine

>  <Target> (2,618)
Kinesin

>  <Form> (2,618)
free base

>  <CAS> (2,618)
328542

>  <URL> (2,618)
http://selleckchem.com/products/h-cys-trt-oh.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/04212015112D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    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
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   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
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    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
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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
 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
 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
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,619)
3967

>  <Formula> (2,619)
C25H37NO4

>  <MolWeight> (2,619)
415.56558

>  <Cat> (2,619)
S5527

>  <Name> (2,619)
Salmeterol

>  <Synonyms> (2,619)
Astmerole, GR-33343X, SN408D

>  <Target> (2,619)
Adrenergic Receptor

>  <Form> (2,619)
free base

>  <CAS> (2,619)
89365-50-4

>  <URL> (2,619)
http://selleckchem.com/products/salmeterol.html

$$$$
S5529 Galangin.cdx
csChFnd80/04212015112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    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 13  1  0  0  0  0
  7 11  2  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
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,620)
3969

>  <Formula> (2,620)
C15H10O5

>  <MolWeight> (2,620)
270.2369

>  <Cat> (2,620)
S5529

>  <Name> (2,620)
Galangin

>  <Synonyms> (2,620)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,620)
P450 (e.g. CYP17)

>  <Form> (2,620)
free base

>  <CAS> (2,620)
548-83-4

>  <URL> (2,620)
http://selleckchem.com/products/galangin.html

$$$$
S5534 Cinchocaine.cdx
csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   10.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9244    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  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
 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
 19 22  1  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
M  END
>  <Mol_ID> (2,621)
3971

>  <Formula> (2,621)
C20H29N3O2

>  <MolWeight> (2,621)
343.46316

>  <Cat> (2,621)
S5534

>  <Name> (2,621)
Cinchocaine

>  <Synonyms> (2,621)
Dibucaine

>  <Target> (2,621)
Others

>  <Form> (2,621)
free base

>  <CAS> (2,621)
85-79-0

>  <URL> (2,621)
http://selleckchem.com/products/cinchocaine.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  6  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,622)
3972

>  <Formula> (2,622)
C17H20N2O2

>  <MolWeight> (2,622)
284.3529

>  <Cat> (2,622)
S5538

>  <Name> (2,622)
Tropisetron

>  <Synonyms> (2,622)
ICS 205-930

>  <Target> (2,622)
5-HT Receptor,AChR

>  <Form> (2,622)
free base

>  <CAS> (2,622)
89565-68-4

>  <URL> (2,622)
http://selleckchem.com/products/tropisetron.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/04212015112D

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    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,623)
3974

>  <Formula> (2,623)
C12H10N2O

>  <MolWeight> (2,623)
198.2206

>  <Cat> (2,623)
S5543

>  <Name> (2,623)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (2,623)
Phenanthroline monohydrate

>  <Target> (2,623)
Others

>  <Form> (2,623)
hydrate 

>  <CAS> (2,623)
5144-89-8

>  <URL> (2,623)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04212015112D

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 26 31  1  0  0  0  0
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 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,624)
3980

>  <Formula> (2,624)
C24H26N4O5S

>  <MolWeight> (2,624)
482.55204

>  <Cat> (2,624)
S5552

>  <Name> (2,624)
Amenamevir

>  <Synonyms> (2,624)
ASP2151

>  <Form> (2,624)
free base

>  <CAS> (2,624)
841301-32-4

>  <URL> (2,624)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/04212015112D

 72 80  0  0  0  0  0  0  0  0999 V2000
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 47 48  1  0  0  0  0
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 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
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 57 60  1  0  0  0  0
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 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (2,625)
3982

>  <Formula> (2,625)
C49H76O20

>  <MolWeight> (2,625)
985.11574

>  <Cat> (2,625)
S5554

>  <Name> (2,625)
Lanatoside C

>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
ATPase

>  <Form> (2,625)
free base

>  <CAS> (2,625)
17575-22-3

>  <URL> (2,625)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/04212015112D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    4.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    3.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    4.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 19  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,626)
3984

>  <Formula> (2,626)
C15H38N2O9S

>  <MolWeight> (2,626)
422.53522

>  <Cat> (2,626)
S5556

>  <Name> (2,626)
(-)-Sparteine Sulfate

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
Sodium Channel

>  <Form> (2,626)
sulfate pentahydrate

>  <CAS> (2,626)
1556278

>  <URL> (2,626)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/04212015112D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  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
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,627)
3988

>  <Formula> (2,627)
C24H35ClO9

>  <MolWeight> (2,627)
502.9823

>  <Cat> (2,627)
S5566

>  <Name> (2,627)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
SGLT

>  <Form> (2,627)
monohydrate

>  <CAS> (2,627)
960404-48-2

>  <URL> (2,627)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
3999

>  <Formula> (2,628)
C7H4O6

>  <MolWeight> (2,628)
184.10306

>  <Cat> (2,628)
S5579

>  <Name> (2,628)
Chelidonic acid

>  <Synonyms> (2,628)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (2,628)
Immunology & Inflammation related

>  <Form> (2,628)
free base

>  <CAS> (2,628)
99-32-1

>  <URL> (2,628)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04212015112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    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
  2  4  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  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,629)
4001

>  <Formula> (2,629)
C9H14ClN3O5

>  <MolWeight> (2,629)
279.67756

>  <Cat> (2,629)
S5582

>  <Name> (2,629)
Cytarabine hydrochloride

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
DNA/RNA Synthesis

>  <Form> (2,629)
hydrochloride 

>  <CAS> (2,629)
69-74-9

>  <URL> (2,629)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5588 Creatine.cdx
csChFnd80/04212015112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    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
    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,630)
4007

>  <Formula> (2,630)
C4H9N3O2

>  <MolWeight> (2,630)
131.13316

>  <Cat> (2,630)
S5588

>  <Name> (2,630)
Creatine

>  <Synonyms> (2,630)
Methylguanidoacetic acid

>  <Target> (2,630)
Others

>  <Form> (2,630)
free base

>  <CAS> (2,630)
57-00-1

>  <URL> (2,630)
http://selleckchem.com/products/creatine.html

$$$$
UM-164.cdx
csChFnd80/04212015112D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,631)
4026

>  <Formula> (2,631)
C30H31F3N8O3S

>  <MolWeight> (2,631)
640.6791496

>  <Cat> (2,631)
S8706

>  <Name> (2,631)
UM-164

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
Src,p38 MAPK

>  <Form> (2,631)
free base

>  <CAS> (2,631)
903564-48-7

>  <URL> (2,631)
http://selleckchem.com/products/um-164.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,632)
4031

>  <Formula> (2,632)
C16H16O3

>  <MolWeight> (2,632)
256.29644

>  <Cat> (2,632)
S3937

>  <Name> (2,632)
Pterostilbene

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
autophagy

>  <Form> (2,632)
free base

>  <CAS> (2,632)
537-42-8

>  <URL> (2,632)
http://selleckchem.com/products/.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,633)
4035

>  <Formula> (2,633)
C6H8N2O2S

>  <MolWeight> (2,633)
172.20492

>  <Cat> (2,633)
S4998

>  <Name> (2,633)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,633)
Orthanilamide

>  <Target> (2,633)
DHPS

>  <CAS> (2,633)
3306-62-5

>  <URL> (2,633)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,634)
4037

>  <Formula> (2,634)
C28H23ClF3N7O

>  <MolWeight> (2,634)
565.9767296

>  <Cat> (2,634)
S5205

>  <Name> (2,634)
Nilotinib hydrochloride

>  <Synonyms> (2,634)
AMN-107 HCl

>  <Target> (2,634)
Bcr-Abl

>  <Form> (2,634)
hydrochloride 

>  <CAS> (2,634)
923288-95-3

>  <URL> (2,634)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,635)
4038

>  <Formula> (2,635)
C20H24FNO6S

>  <MolWeight> (2,635)
425.4710632

>  <Cat> (2,635)
S5239

>  <Name> (2,635)
Paroxetine mesylate

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
5-HT Receptor

>  <Form> (2,635)
Mesylate

>  <CAS> (2,635)
217797-14-3

>  <URL> (2,635)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,636)
4039

>  <Formula> (2,636)
C22H23ClN4O7S

>  <MolWeight> (2,636)
522.95862

>  <Cat> (2,636)
S5240

>  <Name> (2,636)
lenvatinib Mesylate

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
VEGFR

>  <Form> (2,636)
Mesylate

>  <CAS> (2,636)
 857890-39-2

>  <URL> (2,636)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5265 TBB.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,637)
4042

>  <Formula> (2,637)
C6HBr4N3

>  <MolWeight> (2,637)
434.70824

>  <Cat> (2,637)
S5265

>  <Name> (2,637)
TBB

>  <Synonyms> (2,637)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (2,637)
Casein Kinase

>  <CAS> (2,637)
17374-26-4

>  <URL> (2,637)
http://selleckchem.com/products/tbb.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,638)
4044

>  <Formula> (2,638)
C22H28FN4O6P

>  <MolWeight> (2,638)
494.4530842

>  <Cat> (2,638)
S5272

>  <Name> (2,638)
Toceranib phosphate

>  <Synonyms> (2,638)
SU11654

>  <Target> (2,638)
PDGFR¦Â

>  <Form> (2,638)
phosphate 

>  <CAS> (2,638)
874819-74-6

>  <URL> (2,638)
http://selleckchem.com/products/.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,639)
4045

>  <Formula> (2,639)
C19H20N2O3

>  <MolWeight> (2,639)
324.3737

>  <Cat> (2,639)
S5326

>  <Name> (2,639)
Dolasetron

>  <Synonyms> (2,639)
MDL-73147

>  <Target> (2,639)
5-HT3

>  <Form> (2,639)
free base

>  <CAS> (2,639)
115956-12-2

>  <URL> (2,639)
http://selleckchem.com/products/.html

$$$$
S5357 Safinamide.cdx
csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5167    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9437    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,640)
4049

>  <Formula> (2,640)
C17H19FN2O2

>  <MolWeight> (2,640)
302.3433632

>  <Cat> (2,640)
S5357

>  <Name> (2,640)
Safinamide

>  <Synonyms> (2,640)
EMD-1195686, PNU-15774E

>  <Target> (2,640)
MAO

>  <Form> (2,640)
free base

>  <CAS> (2,640)
133865-89-1

>  <URL> (2,640)
http://selleckchem.com/products/safinamide.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    4.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1213    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8527    5.6231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
4051

>  <Formula> (2,641)
C22H28F2O5

>  <MolWeight> (2,641)
410.4515264

>  <Cat> (2,641)
S5360

>  <Name> (2,641)
Diflorasone

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
Glucocorticoid receptor

>  <Form> (2,641)
free base

>  <CAS> (2,641)
2557-49-5

>  <URL> (2,641)
http://selleckchem.com/products/.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,642)
4055

>  <Formula> (2,642)
C23H22ClN5O3

>  <MolWeight> (2,642)
451.90548

>  <Cat> (2,642)
S5388

>  <Name> (2,642)
Betrixaban

>  <Synonyms> (2,642)
PRT054021

>  <Target> (2,642)
factor Xa(fXa)

>  <Form> (2,642)
free base

>  <CAS> (2,642)
330942-05-7

>  <URL> (2,642)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04212015112D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (2,643)
4056

>  <Formula> (2,643)
C27H26ClN5O7

>  <MolWeight> (2,643)
567.97764

>  <Cat> (2,643)
S5389

>  <Name> (2,643)
Betrixaban maleate

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
factor Xa?(fXa)

>  <Form> (2,643)
maleate

>  <CAS> (2,643)
936539-80-9

>  <URL> (2,643)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,647)
4063

>  <Formula> (2,647)
C24H24ClFN2O

>  <MolWeight> (2,647)
410.9115632

>  <Cat> (2,647)
S8629

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
IDO1

>  <Form> (2,647)
free base

>  <CAS> (2,647)
1923833-60-6

>  <URL> (2,647)
http://selleckchem.com/products/.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,648)
4064

>  <Formula> (2,648)
C25H19N3O4

>  <MolWeight> (2,648)
425.43606

>  <Cat> (2,648)
S8694

>  <Name> (2,648)
CID16020046 (CID 16020046)

>  <Synonyms> (2,648)
N/A

>  <Target> (2,648)
GPR55

>  <Form> (2,648)
free base

>  <CAS> (2,648)
834903-43-4

>  <URL> (2,648)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,649)
4067

>  <Formula> (2,649)
C42H68O13

>  <MolWeight> (2,649)
780.98152

>  <Cat> (2,649)
S5466

>  <Name> (2,649)
Saikosaponin A

>  <Synonyms> (2,649)
N/A

>  <Target> (2,649)
NF-¦ÊB

>  <Form> (2,649)
free base

>  <CAS> (2,649)
20736-09-8

>  <URL> (2,649)
http://selleckchem.com/products/.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/04212015112D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,650)
4068

>  <Formula> (2,650)
C13H21ClN2O

>  <MolWeight> (2,650)
256.77164

>  <Cat> (2,650)
S5482

>  <Name> (2,650)
Prilocaine hydrochloride

>  <Synonyms> (2,650)
N/A

>  <Target> (2,650)
Sodium channel

>  <Form> (2,650)
hydrochloride 

>  <CAS> (2,650)
1786-81-8

>  <URL> (2,650)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/04212015112D

 51 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,651)
4069

>  <Formula> (2,651)
C34H48N2O10S

>  <MolWeight> (2,651)
676.81732

>  <Cat> (2,651)
S5493

>  <Name> (2,651)
Atropine sulfate

>  <Synonyms> (2,651)
Sulfatropinol

>  <Target> (2,651)
Muscarinic AChR

>  <Form> (2,651)
sulfate 

>  <CAS> (2,651)
 55-48-1

>  <URL> (2,651)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,652)
4070

>  <Formula> (2,652)
C10H7N3O4S

>  <MolWeight> (2,652)
265.24528

>  <Cat> (2,652)
S5394

>  <Name> (2,652)
 Tizoxanide

>  <Target> (2,652)
HCV Protease

>  <Form> (2,652)
free base

>  <CAS> (2,652)
173903-47-4

>  <URL> (2,652)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/04212015112D

 38 38  0  0  0  0  0  0  0  0999 V2000
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 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,653)
4071

>  <Formula> (2,653)
C25H34N4O9

>  <MolWeight> (2,653)
534.55886

>  <Cat> (2,653)
S5647

>  <Name> (2,653)
Emedastine Difumarate

>  <Synonyms> (2,653)
Rapimine, Emedastine fumarate

>  <Target> (2,653)
Histamine Receptor

>  <CAS> (2,653)
87233-62-3

>  <URL> (2,653)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,654)
4072

>  <Formula> (2,654)
C17H14N2O6S

>  <MolWeight> (2,654)
374.36786

>  <Cat> (2,654)
S5648

>  <Name> (2,654)
 Iguratimod

>  <Synonyms> (2,654)
T-614

>  <Target> (2,654)
Immunology & Inflammation related

>  <Form> (2,654)
free base

>  <CAS> (2,654)
123663-49-0

>  <URL> (2,654)
http://selleckchem.com/products/iguratimod.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04212015112D

 59 64  0  0  0  0  0  0  0  0999 V2000
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   16.9824    4.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,655)
4074

>  <Formula> (2,655)
C44H44CaN2O8S4

>  <MolWeight> (2,655)
897.16676

>  <Cat> (2,655)
S5712

>  <Name> (2,655)
Zofenopril calcium

>  <Form> (2,655)
calcium salt

>  <CAS> (2,655)
81938-43-4 

$$$$
S5537 Tizanidine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,656)
4080

>  <Formula> (2,656)
C9H8ClN5S

>  <MolWeight> (2,656)
253.71132

>  <Cat> (2,656)
S5537

>  <Name> (2,656)
Tizanidine

>  <CAS> (2,656)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,657)
4081

>  <Formula> (2,657)
C25H40ClN3O8

>  <MolWeight> (2,657)
546.0534

>  <Cat> (2,657)
S5540

>  <Name> (2,657)
Landiolol hydrochloride

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
others

>  <Form> (2,657)
hydrochloride 

>  <CAS> (2,657)
144481-98-1

>  <URL> (2,657)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,658)
4082

>  <Formula> (2,658)
C7H5N3O2

>  <MolWeight> (2,658)
163.1335

>  <Cat> (2,658)
S5542

>  <Name> (2,658)
7-Nitroindazole

>  <Synonyms> (2,658)
N/A

>  <Target> (2,658)
neuronal?nitric oxide synthase

>  <Form> (2,658)
free base

>  <CAS> (2,658)
2942-42-9

>  <URL> (2,658)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,659)
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>  <Formula> (2,659)
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>  <MolWeight> (2,659)
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>  <Cat> (2,659)
S5559

>  <Name> (2,659)
Tetrahydropalmatine

>  <Form> (2,659)
free base

>  <CAS> (2,659)
2934-97-6

$$$$
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csChFnd80/04212015112D

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>  <Mol_ID> (2,660)
4084

>  <Formula> (2,660)
C41H67NO15

>  <MolWeight> (2,660)
813.96838

>  <Cat> (2,660)
S5560

>  <Name> (2,660)
Midecamycin

>  <Form> (2,660)
free base

>  <CAS> (2,660)
35457-80-8

$$$$
S5620 NSI-189.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,661)
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>  <Formula> (2,661)
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>  <MolWeight> (2,661)
366.4998

>  <Cat> (2,661)
S5620

>  <Name> (2,661)
NSI-189

>  <Form> (2,661)
free base

>  <CAS> (2,661)
1270138-40-3

$$$$
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csChFnd80/04212015112D

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>  <Mol_ID> (2,662)
4086

>  <Formula> (2,662)
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>  <MolWeight> (2,662)
358.45304

>  <Cat> (2,662)
S5621

>  <Name> (2,662)
Cilastatin

>  <Form> (2,662)
free base

>  <CAS> (2,662)
82009-34-5

$$$$
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csChFnd80/04212015112D

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Bedaquiline

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TMC207; R207910

>  <Target> (2,663)
tuberculosis

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free base

>  <CAS> (2,663)
843663-66-1

>  <URL> (2,663)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,664)
4091

>  <Formula> (2,664)
C30H34N8O3

>  <MolWeight> (2,664)
554.64276

>  <Cat> (2,664)
S8724

>  <Name> (2,664)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,664)
free base

>  <CAS> (2,664)
1903008-80-9

$$$$
S5255 Nicardipine.cdx
csChFnd80/04212015112D

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4097

>  <Formula> (2,665)
C26H29N3O6

>  <MolWeight> (2,665)
479.52496

>  <Cat> (2,665)
S5255

>  <Name> (2,665)
Nicardipine

>  <Synonyms> (2,665)
YC-93

>  <Target> (2,665)
Others

>  <CAS> (2,665)
55985-32-5

>  <URL> (2,665)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,666)
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>  <Formula> (2,666)
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>  <MolWeight> (2,666)
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>  <Cat> (2,666)
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>  <Name> (2,666)
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>  <Synonyms> (2,666)
N/A

>  <Target> (2,666)
NF-¦ÊB

>  <CAS> (2,666)
831-61-8

>  <URL> (2,666)
http://selleckchem.com/products/.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,667)
4102

>  <Formula> (2,667)
C35H49N11O9S2

>  <MolWeight> (2,667)
831.96186

>  <Cat> (2,667)
P1011

>  <Name> (2,667)
Eptifibatide Acetate

>  <Form> (2,667)
Acetate

>  <CAS> (2,667)
148031-34-9

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,668)
4104

>  <Formula> (2,668)
C43H67N11O12S2

>  <MolWeight> (2,668)
994.18858

>  <Cat> (2,668)
P1025

>  <Name> (2,668)
Atosiban Acetate

>  <Form> (2,668)
Acetate

>  <CAS> (2,668)
90779-69-4

>  <URL> (2,668)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,669)
4115

>  <Formula> (2,669)
C17H21Cl2N3O3

>  <MolWeight> (2,669)
386.27294

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S2106

>  <Name> (2,669)
Azasetron HCl

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
5-HT Receptor

>  <Form> (2,669)
HCl

>  <CAS> (2,669)
123040-16-4

>  <URL> (2,669)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,670)
4116

>  <Formula> (2,670)
C22H24N2O7S

>  <MolWeight> (2,670)
460.50016

>  <Cat> (2,670)
S8034

>  <Name> (2,670)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
PDE

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
608141-41-9

>  <URL> (2,670)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,671)
4118

>  <Formula> (2,671)
C31H40ClN7O8S2

>  <MolWeight> (2,671)
738.2744

>  <Cat> (2,671)
S7280

>  <Name> (2,671)
Edoxaban

>  <Synonyms> (2,671)
DU-176b

>  <Target> (2,671)
Factor Xa

>  <Form> (2,671)
Tosylate hydrate

>  <CAS> (2,671)
1229194-11-9

>  <URL> (2,671)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,672)
4130

>  <Formula> (2,672)
C8H6N2O

>  <MolWeight> (2,672)
146.14604

>  <Cat> (2,672)
S9360

>  <Name> (2,672)
4-Hydroxyquinazoline

>  <Form> (2,672)
free base

>  <CAS> (2,672)
491-36-1

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,673)
4131

>  <Formula> (2,673)
C10H6O4

>  <MolWeight> (2,673)
190.15224

>  <Cat> (2,673)
S9361

>  <Name> (2,673)
Coumarin-3-carboxylic acid

>  <Form> (2,673)
free base

>  <CAS> (2,673)
531-81-7

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/04212015112D

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    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,674)
4135

>  <Formula> (2,674)
C10H14N5O7P

>  <MolWeight> (2,674)
347.221221

>  <Cat> (2,674)
S9366

>  <Name> (2,674)
5'-Adenylic acid

>  <Form> (2,674)
free base

>  <CAS> (2,674)
61-19-8

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    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
    4.8497    3.5000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
4140

>  <Formula> (2,675)
C15H10O4

>  <MolWeight> (2,675)
254.2375

>  <Cat> (2,675)
S9378

>  <Name> (2,675)
4',5-Dihydroxyflavone

>  <Form> (2,675)
free base

>  <CAS> (2,675)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/04212015112D

 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
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  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  2  0  0  0  0
M  END
>  <Mol_ID> (2,676)
4141

>  <Formula> (2,676)
C15H24N2O2

>  <MolWeight> (2,676)
264.36326

>  <Cat> (2,676)
S9384

>  <Name> (2,676)
Sophocarpine Monohydrate

>  <Form> (2,676)
free base

>  <CAS> (2,676)
 145572-44-7

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   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 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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  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  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
 15 16  1  0  0  0  0
  7 16  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
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  6  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
4144

>  <Formula> (2,677)
C24H26O7

>  <MolWeight> (2,677)
426.45904

>  <Cat> (2,677)
S9392

>  <Name> (2,677)
Praeruptorin B

>  <CAS> (2,677)
81740-07-0

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/04212015112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,678)
4145

>  <Formula> (2,678)
C6H13NO3

>  <MolWeight> (2,678)
147.17232

>  <Cat> (2,678)
S9393

>  <Name> (2,678)
(4S)-4-Hydroxy-L-isoleucine

>  <Form> (2,678)
free base

>  <CAS> (2,678)
55399-93-4

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    4.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2095    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    3.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    4.2445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2837    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3139    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5163    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    4.5427    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  5  1  6  0  0  0
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  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  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
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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free base

>  <CAS> (2,679)
76-66-4

$$$$
S9406 Sauchinone.cdx
csChFnd80/04212015112D

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S9406

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Sauchinone

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177931-17-8

$$$$
S9414 Cyasterone.cdx
csChFnd80/04212015112D

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4164

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>  <MolWeight> (2,681)
520.65486

>  <Cat> (2,681)
S9414

>  <Name> (2,681)
Cyasterone

>  <Form> (2,681)
free base

>  <CAS> (2,681)
17086-76-9

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,682)
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>  <Formula> (2,682)
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>  <MolWeight> (2,682)
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>  <Cat> (2,682)
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>  <Name> (2,682)
Liensinine diperchlorate

>  <Form> (2,682)
free base

>  <CAS> (2,682)
5088-90-4

$$$$
S9427 Tabersonine.cdx
csChFnd80/04212015112D

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  2 26  1  6  0  0  0
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 11 19  2  0  0  0  0
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 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,683)
4174

>  <Formula> (2,683)
C21H24N2O2

>  <MolWeight> (2,683)
336.42746

>  <Cat> (2,683)
S9427

>  <Name> (2,683)
Tabersonine

>  <Form> (2,683)
free base

>  <CAS> (2,683)
4429-63-4

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/04212015112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,684)
4179

>  <Formula> (2,684)
C22H34O3

>  <MolWeight> (2,684)
346.50356

>  <Cat> (2,684)
S9432

>  <Name> (2,684)
Ginkgolic Acid

>  <Form> (2,684)
free base

>  <CAS> (2,684)
22910-60-7

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2008    4.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2696    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    5.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5016    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    6.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,685)
4182

>  <Formula> (2,685)
C22H26O6

>  <MolWeight> (2,685)
386.43824

>  <Cat> (2,685)
S9436

>  <Name> (2,685)
Pinoresinol dimethyl ether

>  <Form> (2,685)
free base

>  <CAS> (2,685)
29106-36-3

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/04212015112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  5  1  6  0  0  0
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  3 10  1  6  0  0  0
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 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,686)
4185

>  <Formula> (2,686)
C20H30O2

>  <MolWeight> (2,686)
302.451

>  <Cat> (2,686)
S9439

>  <Name> (2,686)
Kaurenoic acid

>  <CAS> (2,686)
6730-83-2

$$$$

csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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  7 13  2  0  0  0  0
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  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
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 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,687)
4198

>  <Formula> (2,687)
C10H14N4O2

>  <MolWeight> (2,687)
222.24376

>  <Cat> (2,687)
S5836

>  <Name> (2,687)
IBMX

>  <Synonyms> (2,687)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,687)
PDE

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
28822-58-4

>  <URL> (2,687)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8428    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    2.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (2,688)
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PDE

>  <Form> (2,688)
Free Base

>  <CAS> (2,688)
433695-36-4

>  <URL> (2,688)
http://www.selleckchem.com/products/brl-50481.html

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csChFnd80/04212015112D

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>  <Formula> (2,689)
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S5841

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DKM 2-93

>  <Synonyms> (2,689)
N/A

>  <Target> (2,689)
E1 Activating

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
65836-72-8

>  <URL> (2,689)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,690)
4204

>  <Formula> (2,690)
C26H37N5O2

>  <MolWeight> (2,690)
451.60428

>  <Cat> (2,690)
S5842

>  <Name> (2,690)
Cabergoline

>  <Synonyms> (2,690)
FCE-21336

>  <Target> (2,690)
Dopamine Receptor

>  <Form> (2,690)
Free Base

>  <CAS> (2,690)
81409-90-7

>  <URL> (2,690)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,691)
4205

>  <Formula> (2,691)
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>  <MolWeight> (2,691)
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>  <Cat> (2,691)
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>  <Name> (2,691)
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>  <Synonyms> (2,691)
N/A

>  <Target> (2,691)
5-HT Receptor

>  <Form> (2,691)
Hydrogen Tartrate

>  <CAS> (2,691)
1207859-16-2

>  <URL> (2,691)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

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 34 36  2  0  0  0  0
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 41 44  1  0  0  0  0
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M  END
>  <Mol_ID> (2,692)
4212

>  <Formula> (2,692)
C36H41N3O6

>  <MolWeight> (2,692)
611.72724

>  <Cat> (2,692)
S5861

>  <Name> (2,692)
Lercanidipine

>  <Synonyms> (2,692)
N/A

>  <Target> (2,692)
Calcium Channel

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
100427-26-7

>  <URL> (2,692)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  7  2  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
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 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
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 16 15  1  0  0  0  0
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 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,693)
4213

>  <Formula> (2,693)
C14H22ClN3O2

>  <MolWeight> (2,693)
299.79638

>  <Cat> (2,693)
S5862

>  <Name> (2,693)
Metoclopramide

>  <Synonyms> (2,693)
N/A

>  <Target> (2,693)
Dopamine Receptor

>  <Form> (2,693)
Free Base

>  <CAS> (2,693)
364-62-5

>  <URL> (2,693)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  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
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,694)
4219

>  <Formula> (2,694)
C18H17NO5

>  <MolWeight> (2,694)
327.33128

>  <Cat> (2,694)
S5871

>  <Name> (2,694)
Trans-Tranilast

>  <Form> (2,694)
Free Base

>  <CAS> (2,694)
70806-55-2

$$$$

csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
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 21 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
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M  END
>  <Mol_ID> (2,695)
4220

>  <Formula> (2,695)
C24H32O4

>  <MolWeight> (2,695)
384.50848

>  <Cat> (2,695)
S5872

>  <Name> (2,695)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (2,695)
Free Base

>  <CAS> (2,695)
113-38-2

$$$$

csChFnd80/04212015112D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  3  6  1  0  0  0  0
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  6  9  1  0  0  0  0
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 10 11  1  6  0  0  0
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 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
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M  END
>  <Mol_ID> (2,696)
4221

>  <Formula> (2,696)
C17H28BrNO7

>  <MolWeight> (2,696)
438.31072

>  <Cat> (2,696)
S5873

>  <Name> (2,696)
Scopolamine HBr trihydrate

>  <Form> (2,696)
HBr trihydrate

>  <CAS> (2,696)
6533-68-2

$$$$

csChFnd80/04212015112D

 12 10  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
    6.0622    1.4000    0.0000 N   0  3  0  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
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  1  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,697)
4222

>  <Formula> (2,697)
C7H16ClNO3

>  <MolWeight> (2,697)
197.65984

>  <Cat> (2,697)
S5874

>  <Name> (2,697)
L-Carnitine hydrochloride

>  <Form> (2,697)
hydrochloride

>  <CAS> (2,697)
10017-44-4

$$$$

csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    2.8000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.5935    0.0000 Cl  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  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,698)
4223

>  <Formula> (2,698)
C10H16ClNO

>  <MolWeight> (2,698)
201.69314

>  <Cat> (2,698)
S5900

>  <Name> (2,698)
Edrophonium chloride

>  <Synonyms> (2,698)
N/A

>  <Target> (2,698)
AChR

>  <Form> (2,698)
chloride

>  <CAS> (2,698)
116-38-1

>  <URL> (2,698)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/04212015112D

 63 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,699)
4224

>  <Formula> (2,699)
C48H52F2O11S2

>  <MolWeight> (2,699)
907.0466864

>  <Cat> (2,699)
S5901

>  <Name> (2,699)
Canagliflozin hemihydrate

>  <Synonyms> (2,699)
N/A

>  <Target> (2,699)
SGLT

>  <Form> (2,699)
hemihydrate

>  <CAS> (2,699)
928672-86-0

>  <URL> (2,699)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,700)
4225

>  <Formula> (2,700)
C6H6Br6

>  <MolWeight> (2,700)
557.53584

>  <Cat> (2,700)
S5902

>  <Name> (2,700)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (2,700)
NSC7908

>  <Target> (2,700)
JAK

>  <Form> (2,700)
Free Base

>  <CAS> (2,700)
1837-91-8

>  <URL> (2,700)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,701)
4226

>  <Formula> (2,701)
C16H15N3O3

>  <MolWeight> (2,701)
297.3086

>  <Cat> (2,701)
S5903

>  <Name> (2,701)
JANEX-1

>  <Synonyms> (2,701)
WHI-P131

>  <Target> (2,701)
JAK

>  <Form> (2,701)
Free Base

>  <CAS> (2,701)
202475-60-3

>  <URL> (2,701)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,702)
4227

>  <Formula> (2,702)
C16H13Br2N3O3

>  <MolWeight> (2,702)
455.10072

>  <Cat> (2,702)
S5904

>  <Name> (2,702)
WHI-P97

>  <Synonyms> (2,702)
N/A

>  <Target> (2,702)
JAK

>  <Form> (2,702)
Free Base

>  <CAS> (2,702)
211555-05-4

>  <URL> (2,702)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/04212015112D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,703)
4228

>  <Formula> (2,703)
C8H16N2O4

>  <MolWeight> (2,703)
204.22364

>  <Cat> (2,703)
S5905

>  <Name> (2,703)
Suberohydroxamic acid

>  <Synonyms> (2,703)
suberic bishydroxamic acid

>  <Target> (2,703)
HDAC

>  <Form> (2,703)
Free Base

>  <CAS> (2,703)
38937-66-5

>  <URL> (2,703)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,704)
4229

>  <Formula> (2,704)
C7H5NO4

>  <MolWeight> (2,704)
167.1189

>  <Cat> (2,704)
S5906

>  <Name> (2,704)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (2,704)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (2,704)
Others

>  <Form> (2,704)
Free Base

>  <CAS> (2,704)
499-80-9

>  <URL> (2,704)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/04212015112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7143    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4092    1.4002    0.0000 F   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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  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,705)
4233

>  <Formula> (2,705)
C21H18F3N3O5

>  <MolWeight> (2,705)
449.3799296

>  <Cat> (2,705)
S5911

>  <Name> (2,705)
Bictegravir

>  <Synonyms> (2,705)
GS-9883

>  <Target> (2,705)
Integrase

>  <Form> (2,705)
Free Base

>  <CAS> (2,705)
1611493-60-7

>  <URL> (2,705)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/04212015112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,706)
4234

>  <Formula> (2,706)
C21H16N2O2S

>  <MolWeight> (2,706)
360.42894

>  <Cat> (2,706)
S5913

>  <Name> (2,706)
Cambinol

>  <Synonyms> (2,706)
N/A

>  <Target> (2,706)
TNF-alpha

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
14513-15-6

>  <URL> (2,706)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,707)
4235

>  <Formula> (2,707)
C19H21BrN2O3S

>  <MolWeight> (2,707)
437.35064

>  <Cat> (2,707)
S5914

>  <Name> (2,707)
AK 7

>  <Synonyms> (2,707)
N/A

>  <Target> (2,707)
Sirtuin

>  <Form> (2,707)
Free Base

>  <CAS> (2,707)
420831-40-9

>  <URL> (2,707)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,708)
4236

>  <Formula> (2,708)
C15H12N2O

>  <MolWeight> (2,708)
236.26858

>  <Cat> (2,708)
S5915

>  <Name> (2,708)
OAC2

>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
Others

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
6019-39-2

>  <URL> (2,708)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 16 29  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,709)
4237

>  <Formula> (2,709)
C22H26N4O3

>  <MolWeight> (2,709)
394.46684

>  <Cat> (2,709)
S5916

>  <Name> (2,709)
GSK 5959

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
Epigenetic Reader Do

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
901245-65-6

>  <URL> (2,709)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/04212015112D

 29 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,710)
4238

>  <Formula> (2,710)
C22H23N5O2

>  <MolWeight> (2,710)
389.45032

>  <Cat> (2,710)
S5917

>  <Name> (2,710)
Solcitinib

>  <Synonyms> (2,710)
GLPG0778, GSK2586184

>  <Target> (2,710)
JAK

>  <Form> (2,710)
Free Base

>  <CAS> (2,710)
1206163-45-2

>  <URL> (2,710)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,711)
4240

>  <Formula> (2,711)
C18H22ClN5S

>  <MolWeight> (2,711)
375.91878

>  <Cat> (2,711)
S5919

>  <Name> (2,711)
KHS101 hydrochloride

>  <Synonyms> (2,711)
N/A

>  <Target> (2,711)
Microtubule Associat

>  <Form> (2,711)
hydrochloride

>  <CAS> (2,711)
1784282-12-7

>  <URL> (2,711)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/04212015112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   11.2924    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5048    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5048    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 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
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 16  8  2  0  0  0  0
 10 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 10  1  0  0  0  0
 13 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 14  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (2,712)
4241

>  <Formula> (2,712)
C24H24N2O3

>  <MolWeight> (2,712)
388.45896

>  <Cat> (2,712)
S5920

>  <Name> (2,712)
CA-5f

>  <Synonyms> (2,712)
N/A

>  <Target> (2,712)
Autophagy

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
1370032-19-1

>  <URL> (2,712)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/04212015112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  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 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,713)
4242

>  <Formula> (2,713)
C20H34ClN3O4

>  <MolWeight> (2,713)
415.95466

>  <Cat> (2,713)
S5923

>  <Name> (2,713)
Celiprolol hydrochloride

>  <Synonyms> (2,713)
N/A

>  <Target> (2,713)
Adrenergic Receptor

>  <Form> (2,713)
hydrochloride

>  <CAS> (2,713)
57470-78-7

>  <URL> (2,713)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,714)
4245

>  <Formula> (2,714)
C17H27Cl2NO

>  <MolWeight> (2,714)
332.30838

>  <Cat> (2,714)
S5926

>  <Name> (2,714)
Pitolisant hydrochloride

>  <Synonyms> (2,714)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,714)
Histamine Receptor

>  <Form> (2,714)
hydrochloride

>  <CAS> (2,714)
903576-44-3

>  <URL> (2,714)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/04212015112D

 17 17  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
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    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
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    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  2  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,715)
4246

>  <Formula> (2,715)
C11H16ClN5

>  <MolWeight> (2,715)
253.73124

>  <Cat> (2,715)
S5927

>  <Name> (2,715)
Proguanil

>  <Synonyms> (2,715)
chlorguanide, chloroguanide

>  <Target> (2,715)
Anti-infection

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
500-92-5

>  <URL> (2,715)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/04212015112D

 17 16  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    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
    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 O   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
    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
   10.9119    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
    8.4871    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,716)
4248

>  <Formula> (2,716)
C13H22O4

>  <MolWeight> (2,716)
242.31138

>  <Cat> (2,716)
S5929

>  <Name> (2,716)
4-Octyl Itaconate

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
Nrf2

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
3133-16-2

>  <URL> (2,716)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/04212015112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    6.0200    2.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4082    4.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6058    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082    6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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AChR

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123464-89-1

>  <URL> (2,717)
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csChFnd80/04212015112D

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>  <Formula> (2,718)
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N/A

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Kinesin

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Free Base

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72926-24-0

>  <URL> (2,718)
http://www.selleckchem.com/products/k858.html

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csChFnd80/04212015112D

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4252

>  <Formula> (2,719)
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>  <MolWeight> (2,719)
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>  <Name> (2,719)
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LY 246736, ADL 8-2698

>  <Target> (2,719)
Opioid Receptor

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
156053-89-3

>  <URL> (2,719)
http://www.selleckchem.com/products/alvimopan.html

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csChFnd80/04212015112D

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PKM

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1221186-53-3

>  <URL> (2,720)
http://www.selleckchem.com/products/tepp-46.html

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749269-83-8

>  <URL> (2,721)
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M  END
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Raf

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Free Base

>  <CAS> (2,722)
1393466-87-9

>  <URL> (2,722)
http://www.selleckchem.com/products/plx8394.html

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csChFnd80/04212015112D

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>  <Formula> (2,723)
C17H13ClNO5P

>  <MolWeight> (2,723)
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S8409

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KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (2,723)
N/A

>  <Target> (2,723)
Epigenetic Reader Do

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
18228-17-6

>  <URL> (2,723)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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csChFnd80/04212015112D

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>  <Formula> (2,724)
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>  <MolWeight> (2,724)
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S8526

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>  <Synonyms> (2,724)
N/A

>  <Target> (2,724)
Chk

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>  <CAS> (2,724)
1196541-47-5

>  <URL> (2,724)
http://www.selleckchem.com/products/gdc-0575.html

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csChFnd80/04212015112D

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>  <Formula> (2,725)
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>  <MolWeight> (2,725)
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>  <Cat> (2,725)
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>  <Name> (2,725)
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N/A

>  <Target> (2,725)
ATM/ATR

>  <Form> (2,725)
Free Base

>  <CAS> (2,725)
2088113-98-6

>  <URL> (2,725)
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 28 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 12  1  0  0  0  0
 30 34  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
M  END
>  <Mol_ID> (2,726)
4263

>  <Formula> (2,726)
C23H14ClF3N6O

>  <MolWeight> (2,726)
482.8450696

>  <Cat> (2,726)
S8560

>  <Name> (2,726)
Seletalisib (UCB-5857)

>  <Synonyms> (2,726)
N/A

>  <Target> (2,726)
PI3K

>  <Form> (2,726)
Free Base

>  <CAS> (2,726)
1362850-20-1

>  <URL> (2,726)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/04212015112D

 22 26  0  0  0  0  0  0  0  0999 V2000
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 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,727)
4264

>  <Formula> (2,727)
C16H15FN4O

>  <MolWeight> (2,727)
298.3149032

>  <Cat> (2,727)
S8592

>  <Name> (2,727)
Pamiparib (BGB-290)

>  <Synonyms> (2,727)
N/A

>  <Target> (2,727)
PARP

>  <Form> (2,727)
Free Base

>  <CAS> (2,727)
1446261-44-4

>  <URL> (2,727)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/04212015112D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 30 25  1  0  0  0  0
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  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,728)
4265

>  <Formula> (2,728)
C29H29FN4O

>  <MolWeight> (2,728)
468.5651632

>  <Cat> (2,728)
S8609

>  <Name> (2,728)
Derazantinib(ARQ-087)

>  <Synonyms> (2,728)
N/A

>  <Target> (2,728)
FGFR

>  <Form> (2,728)
Free Base

>  <CAS> (2,728)
1234356-69-4

>  <URL> (2,728)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,729)
4266

>  <Formula> (2,729)
C13H12ClN3O2

>  <MolWeight> (2,729)
277.70628

>  <Cat> (2,729)
S8641

>  <Name> (2,729)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (2,729)
Necrostatin-1 stable

>  <Target> (2,729)
TNF-alpha

>  <Form> (2,729)
Free Base

>  <CAS> (2,729)
852391-15-2

>  <URL> (2,729)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/04212015112D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,730)
4267

>  <Formula> (2,730)
C24H18ClN3O3

>  <MolWeight> (2,730)
431.87102

>  <Cat> (2,730)
S8654

>  <Name> (2,730)
ex229 (compound 991)

>  <Synonyms> (2,730)
N/A

>  <Target> (2,730)
AMPK

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
1219739-36-2

>  <URL> (2,730)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,731)
4268

>  <Formula> (2,731)
C24H23FN8O2

>  <MolWeight> (2,731)
474.4902232

>  <Cat> (2,731)
S8679

>  <Name> (2,731)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (2,731)
N/A

>  <Target> (2,731)
BTK

>  <Form> (2,731)
Free Base

>  <CAS> (2,731)
2230724-66-8

>  <URL> (2,731)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,732)
4270

>  <Formula> (2,732)
C14H11ClN4S2

>  <MolWeight> (2,732)
334.84694

>  <Cat> (2,732)
S8700

>  <Name> (2,732)
TP0427736 HCl

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
ALK

>  <Form> (2,732)
hydrochloride

>  <CAS> (2,732)
864374-00-5

>  <URL> (2,732)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,733)
4271

>  <Formula> (2,733)
C34H48N4O4

>  <MolWeight> (2,733)
576.76932

>  <Cat> (2,733)
S8702

>  <Name> (2,733)
EBI-2511

>  <Synonyms> (2,733)
N/A

>  <Target> (2,733)
EZH1/2

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
2098546-05-3

>  <URL> (2,733)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,734)
4272

>  <Formula> (2,734)
C20H21N3O5S

>  <MolWeight> (2,734)
415.46284

>  <Cat> (2,734)
S8714

>  <Name> (2,734)
INCB057643

>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
Epigenetic Reader Do

>  <Form> (2,734)
Free Base

>  <CAS> (2,734)
1820889-23-3

>  <URL> (2,734)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/04212015112D

 36 39  0  0  0  0  0  0  0  0999 V2000
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Epigenetic Reader Do

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2138861-99-9

>  <URL> (2,735)
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csChFnd80/04212015112D

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4274

>  <Formula> (2,736)
C18H18FN5O2S

>  <MolWeight> (2,736)
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Atuveciclib (BAY-1143572)

>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
CDK

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>  <CAS> (2,736)
1414943-88-6

>  <URL> (2,736)
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4275

>  <Formula> (2,737)
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>  <MolWeight> (2,737)
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>  <Target> (2,737)
ATM/ATR

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>  <CAS> (2,737)
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>  <URL> (2,737)
http://www.selleckchem.com/products/az32.html

$$$$

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1570496-34-2

>  <URL> (2,738)
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M  END
>  <Mol_ID> (2,739)
4277

>  <Formula> (2,739)
C17H20F3N7O2

>  <MolWeight> (2,739)
411.3816096

>  <Cat> (2,739)
S8738

>  <Name> (2,739)
Bimiralisib (PQR309)

>  <Synonyms> (2,739)
N/A

>  <Target> (2,739)
PI3K

>  <Form> (2,739)
Free Base

>  <CAS> (2,739)
1225037-39-7

>  <URL> (2,739)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,740)
4278

>  <Formula> (2,740)
C26H26FN7O2

>  <MolWeight> (2,740)
487.5287432

>  <Cat> (2,740)
S8741

>  <Name> (2,740)
Avitinib (AC0010)

>  <Synonyms> (2,740)
N/A

>  <Target> (2,740)
EGFR

>  <Form> (2,740)
Free Base

>  <CAS> (2,740)
1557267-42-1

>  <URL> (2,740)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,741)
4279

>  <Formula> (2,741)
C30H30O12

>  <MolWeight> (2,741)
582.552

>  <Cat> (2,741)
S8744

>  <Name> (2,741)
PHY34

>  <Synonyms> (2,741)
N/A

>  <Target> (2,741)
Autophagy

>  <Form> (2,741)
Free Base

>  <CAS> (2,741)
2130033-55-3

>  <URL> (2,741)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/04212015112D

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2097938-73-1

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790702-57-7

>  <URL> (2,744)
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>  <Cat> (2,746)
S8754

>  <Name> (2,746)
Alofanib(RPT835)

>  <Synonyms> (2,746)
N/A

>  <Target> (2,746)
FGFR

>  <Form> (2,746)
Free Base

>  <CAS> (2,746)
1612888-66-0

>  <URL> (2,746)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,747)
4285

>  <Formula> (2,747)
C23H24ClF2NO3

>  <MolWeight> (2,747)
435.8913664

>  <Cat> (2,747)
S8756

>  <Name> (2,747)
XRK3F2

>  <Synonyms> (2,747)
N/A

>  <Target> (2,747)
Others

>  <Form> (2,747)
Free Base

>  <CAS> (2,747)
No CAS

>  <URL> (2,747)
http://www.selleckchem.com/products/xrk3f2.html

$$$$

csChFnd80/04212015112D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,748)
4286

>  <Formula> (2,748)
C24H21BrFN5O2

>  <MolWeight> (2,748)
510.3582432

>  <Cat> (2,748)
S8757

>  <Name> (2,748)
Ripretinib (DCC-2618)

>  <Synonyms> (2,748)
N/A

>  <Target> (2,748)
c-Kit

>  <Form> (2,748)
Free Base

>  <CAS> (2,748)
1442472-39-0

>  <URL> (2,748)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,749)
4287

>  <Formula> (2,749)
C43H42N4O6

>  <MolWeight> (2,749)
710.81678

>  <Cat> (2,749)
S8759

>  <Name> (2,749)
S55746 (S 055746,BCL201)

>  <Synonyms> (2,749)
N/A

>  <Target> (2,749)
Bcl-2

>  <Form> (2,749)
Free Base

>  <CAS> (2,749)
1448584-12-0

>  <URL> (2,749)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/04212015112D

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>  <Formula> (2,750)
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>  <MolWeight> (2,750)
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>  <Cat> (2,750)
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>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
Wnt/beta-catenin

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
1467093-03-3

>  <URL> (2,750)
http://www.selleckchem.com/products/adavivint.html

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csChFnd80/04212015112D

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4289

>  <Formula> (2,751)
C16H16N4O2

>  <MolWeight> (2,751)
296.32384

>  <Cat> (2,751)
S8763

>  <Name> (2,751)
ZL0420

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
Epigenetic Reader Do

>  <Form> (2,751)
Free Base

>  <CAS> (2,751)
2229039-45-4

>  <URL> (2,751)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/04212015112D

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4290

>  <Formula> (2,752)
C26H23FN8O

>  <MolWeight> (2,752)
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>  <Cat> (2,752)
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IITZ-01

>  <Synonyms> (2,752)
N/A

>  <Target> (2,752)
Autophagy

>  <Form> (2,752)
Free Base

>  <CAS> (2,752)
1807988-47-1

>  <URL> (2,752)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,753)
4291

>  <Formula> (2,753)
C19H15ClN2O4S2

>  <MolWeight> (2,753)
434.9164

>  <Cat> (2,753)
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>  <Name> (2,753)
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>  <Synonyms> (2,753)
N/A

>  <Target> (2,753)
PPAR

>  <Form> (2,753)
Free Base

>  <CAS> (2,753)
927961-18-0

>  <URL> (2,753)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

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M  END
>  <Mol_ID> (2,754)
4292

>  <Formula> (2,754)
C23H32N2O2

>  <MolWeight> (2,754)
368.51238

>  <Cat> (2,754)
S8771

>  <Name> (2,754)
IDF-11774

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
HIF

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
1429054-28-3

>  <URL> (2,754)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,755)
4298

>  <Formula> (2,755)
C29H39NO9

>  <MolWeight> (2,755)
545.62126

>  <Cat> (2,755)
S9015

>  <Name> (2,755)
Homoharringtonine

>  <CAS> (2,755)
26833-87-4

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,756)
4300

>  <Formula> (2,756)
C18H14O3

>  <MolWeight> (2,756)
278.30196

>  <Cat> (2,756)
S9020

>  <Name> (2,756)
Dihydrotanshinone I

>  <Form> (2,756)
free base

>  <CAS> (2,756)
87205-99-0

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/04212015112D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,757)
4301

>  <Formula> (2,757)
C36H62O8

>  <MolWeight> (2,757)
622.87268

>  <Cat> (2,757)
S9023

>  <Name> (2,757)
20S-Ginsenoside Rh2

>  <Form> (2,757)
free base

>  <CAS> (2,757)
78214-33-2

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/04212015112D

 46 50  0  0  0  0  0  0  0  0999 V2000
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Gambogenic acid

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free base

>  <CAS> (2,758)
173932-75-7

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,759)
4305

>  <Formula> (2,759)
C22H36O3

>  <MolWeight> (2,759)
348.51944

>  <Cat> (2,759)
S9033

>  <Name> (2,759)
Incensole acetate

>  <Form> (2,759)
free base

>  <CAS> (2,759)
34701-53-6

$$$$
S9039 Albiflorin.cdx
csChFnd80/04212015112D

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39011-90-0

$$$$
S9045 Triptophenolide.cdx
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>  <MolWeight> (2,761)
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>  <Form> (2,761)
free base

>  <CAS> (2,761)
74285-86-2

$$$$
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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,762)
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>  <Formula> (2,762)
C19H21NO4

>  <MolWeight> (2,762)
327.37434

>  <Cat> (2,762)
S9050

>  <Name> (2,762)
Boldine

>  <Form> (2,762)
free base

>  <CAS> (2,762)
476-70-0

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,763)
4317

>  <Formula> (2,763)
C26H22O10

>  <MolWeight> (2,763)
494.44688

>  <Cat> (2,763)
S9055

>  <Name> (2,763)
Salvianolic acid A

>  <Form> (2,763)
free base

>  <CAS> (2,763)
96574-01-5

$$$$
S9063 Harringtonine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,764)
4325

>  <Formula> (2,764)
C28H37NO9

>  <MolWeight> (2,764)
531.59468

>  <Cat> (2,764)
S9063

>  <Name> (2,764)
Harringtonine

>  <Form> (2,764)
free base

>  <CAS> (2,764)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,765)
4326

>  <Formula> (2,765)
C21H24O10

>  <MolWeight> (2,765)
436.40926

>  <Cat> (2,765)
S9064

>  <Name> (2,765)
Trilobatin

>  <CAS> (2,765)
4192-90-9

$$$$
S9065 Songorine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,766)
4327

>  <Formula> (2,766)
C22H31NO3

>  <MolWeight> (2,766)
357.48644

>  <Cat> (2,766)
S9065

>  <Name> (2,766)
Songorine

>  <Form> (2,766)
free base

>  <CAS> (2,766)
509-24-0

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,767)
4331

>  <Formula> (2,767)
C20H20ClNO4

>  <MolWeight> (2,767)
373.8301

>  <Cat> (2,767)
S9069

>  <Name> (2,767)
Jatrorrhizine chloride

>  <CAS> (2,767)
6681-15-8

$$$$
S9071 Nootkatone.cdx
csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,768)
4333

>  <Formula> (2,768)
C15H22O

>  <MolWeight> (2,768)
218.33458

>  <Cat> (2,768)
S9071

>  <Name> (2,768)
Nootkatone

>  <Form> (2,768)
free base

>  <CAS> (2,768)
4674-50-4

$$$$
S9076 Typhaneoside.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,769)
4337

>  <Formula> (2,769)
C34H42O20

>  <MolWeight> (2,769)
770.68528

>  <Cat> (2,769)
S9076

>  <Name> (2,769)
Typhaneoside

>  <CAS> (2,769)
104472-68-6

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,770)
4341

>  <Formula> (2,770)
C21H20O6

>  <MolWeight> (2,770)
368.3799

>  <Cat> (2,770)
S9080

>  <Name> (2,770)
Anhydroicaritin

>  <Form> (2,770)
free base

>  <CAS> (2,770)
118525-40-9

$$$$
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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,771)
4342

>  <Formula> (2,771)
C59H96O26

>  <MolWeight> (2,771)
1221.37794

>  <Cat> (2,771)
S9081

>  <Name> (2,771)
Anemoside B4

>  <CAS> (2,771)
129741-57-7

$$$$
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$$$$
S9089 Magnoflorine.cdx
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88273

$$$$
S9090 Corilagin.cdx
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$$$$
S9092 Norisoboldine.cdx
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$$$$
S9098 Dehydrodiisoeugenol.cdx
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2680-81-1

$$$$

csChFnd80/04212015112D

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Ingenol

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free base

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30220-46-3

$$$$
S9102 Magnolin.cdx
csChFnd80/04212015112D

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31008-18-1

$$$$
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>  <Cat> (2,779)
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>  <Name> (2,779)
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>  <Form> (2,779)
free base

>  <CAS> (2,779)
39432-56-9

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>  <Name> (2,784)
Polyphyllin I

>  <Form> (2,784)
free base

>  <CAS> (2,784)
50773-41-6

$$$$
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csChFnd80/04212015112D

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csChFnd80/04212015112D

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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,787)
4382

>  <Formula> (2,787)
C20H26O4

>  <MolWeight> (2,787)
330.41804

>  <Cat> (2,787)
S9127

>  <Name> (2,787)
Carnosol

>  <Form> (2,787)
free base

>  <CAS> (2,787)
5957-80-2

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,788)
4389

>  <Formula> (2,788)
C16H18O9

>  <MolWeight> (2,788)
354.30872

>  <Cat> (2,788)
S9136

>  <Name> (2,788)
Neochlorogenic acid

>  <Form> (2,788)
free base

>  <CAS> (2,788)
906-33-2

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,789)
4391

>  <Formula> (2,789)
C41H62O13

>  <MolWeight> (2,789)
762.92318

>  <Cat> (2,789)
S9138

>  <Name> (2,789)
Picfeltarraenin IA

>  <Form> (2,789)
free base

>  <CAS> (2,789)
97230-47-2

$$$$
S9141 Berbamine.cdx
csChFnd80/04212015112D

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M  END
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>  <CAS> (2,790)
478-61-5

$$$$
S9149 Benzoylpaeoniflorin.cdx
csChFnd80/04212015112D

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4399

>  <Formula> (2,791)
C30H32O12

>  <MolWeight> (2,791)
584.56788

>  <Cat> (2,791)
S9149

>  <Name> (2,791)
Benzoylpaeoniflorin

>  <CAS> (2,791)
38642-49-8

$$$$
S9152 Epiberberine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,792)
4402

>  <Formula> (2,792)
C20H18NO4+

>  <MolWeight> (2,792)
336.36122

>  <Cat> (2,792)
S9152

>  <Name> (2,792)
Epiberberine

>  <Form> (2,792)
free base

>  <CAS> (2,792)
1816598

$$$$
S9154 Chelidonine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,793)
4404

>  <Formula> (2,793)
C20H19NO5

>  <MolWeight> (2,793)
353.36856

>  <Cat> (2,793)
S9154

>  <Name> (2,793)
Chelidonine

>  <Form> (2,793)
free base

>  <CAS> (2,793)
476-32-4

$$$$
S9159 Momordin Ic.cdx
csChFnd80/04212015112D

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Catharanthine hemitartrate

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4168-17-6

$$$$
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>  <Cat> (2,800)
S9188

>  <Name> (2,800)
Magnoflorinechloride

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free base

>  <CAS> (2,800)
6681-18-1

$$$$
S9189 Oroxin A.cdx
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>  <Formula> (2,801)
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>  <MolWeight> (2,801)
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>  <Cat> (2,801)
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>  <Name> (2,801)
Oroxin A

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free base

>  <CAS> (2,801)
57396-78-8

$$$$
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>  <MolWeight> (2,802)
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>  <Cat> (2,802)
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>  <Name> (2,802)
Oroxin B

>  <Form> (2,802)
free base

>  <CAS> (2,802)
114482-86-9

$$$$
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$$$$
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483-90-9

$$$$
S9198 Obtusifolin.cdx
csChFnd80/04212015112D

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477-85-0

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/04212015112D

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20243-59-8

$$$$
S9219 Huperzine B.cdx
csChFnd80/04212015112D

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103548-82-9

$$$$
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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,808)
4452

>  <Formula> (2,808)
C24H39NO5

>  <MolWeight> (2,808)
421.57016

>  <Cat> (2,808)
S9223

>  <Name> (2,808)
Talatisamine

>  <Form> (2,808)
free base

>  <CAS> (2,808)
20501-56-8

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,809)
4453

>  <Formula> (2,809)
C28H36O10

>  <MolWeight> (2,809)
532.57944

>  <Cat> (2,809)
S9224

>  <Name> (2,809)
Dehydroandrographolide Succinate

>  <Form> (2,809)
free base

>  <CAS> (2,809)
786593-06-4

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,810)
4454

>  <Formula> (2,810)
C16H11N3O2

>  <MolWeight> (2,810)
277.27744

>  <Cat> (2,810)
S2009

>  <Name> (2,810)
Indirubin-3'-monoxime

>  <Synonyms> (2,810)
Indirubin-3'-oxime

>  <Target> (2,810)
CDK

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
160807-49-8

>  <URL> (2,810)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,811)
4455

>  <Formula> (2,811)
C20H20N4O3S

>  <MolWeight> (2,811)
396.4628

>  <Cat> (2,811)
S2039

>  <Name> (2,811)
IRAK inhibitor 6

>  <Synonyms> (2,811)
N/A

>  <Target> (2,811)
IL Receptor

>  <Form> (2,811)
Free Base

>  <CAS> (2,811)
1042672-97-8

>  <URL> (2,811)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9229 Linderane.cdx
csChFnd80/04212015112D

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S9240 Isofraxidin.cdx
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486-21-5

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S9248 Homoorientin.cdx
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S9249 Securinine.cdx
csChFnd80/04212015112D

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5610-40-2

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S9257 Acetylshikonin.cdx
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24502-78-1

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475-67-2

$$$$
S9260 Nodakenin.cdx
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free base

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495-31-8

$$$$
S9275 Isoguanosine.cdx
csChFnd80/04212015112D

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1818-71-9

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N-(4-imidazol-1-yl phenyl)sulfonamide

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c-Kit

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Free Base

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945526-43-2

>  <URL> (2,824)
http://www.selleck.cn/products/isck03.html

$$$$
S9284 Aloesin.cdx
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30861-27-9

$$$$
S9285 Fargesin.cdx
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Topotecan

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free base

>  <CAS> (2,831)
123948-87-8

$$$$
S9326 Scopolamine.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,832)
4534

>  <Formula> (2,832)
C17H21NO4

>  <MolWeight> (2,832)
303.35294

>  <Cat> (2,832)
S9326

>  <Name> (2,832)
Scopolamine

>  <Form> (2,832)
free base

>  <CAS> (2,832)
51-34-3

$$$$
S5277 INCB032304.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,833)
4536

>  <Formula> (2,833)
C15H21N5OSi

>  <MolWeight> (2,833)
315.44564

>  <Cat> (2,833)
S5277

>  <Name> (2,833)
INCB032304

>  <Target> (2,833)
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>  <CAS> (2,833)
941685-27-4

>  <URL> (2,833)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,834)
4540

>  <Formula> (2,834)
C18H19Cl2NS

>  <MolWeight> (2,834)
352.32116

>  <Cat> (2,834)
S5399

>  <Name> (2,834)
Chlorprothixene hydrochloride

>  <Target> (2,834)
AmpC Beta-Lactamase

>  <Form> (2,834)
free base

>  <CAS> (2,834)
6469-93-8

>  <URL> (2,834)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/04212015112D

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>  <Formula> (2,835)
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>  <MolWeight> (2,835)
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>  <Cat> (2,835)
S5418

>  <Name> (2,835)
Parecoxib Sodium

>  <Target> (2,835)
calcium channel

>  <Form> (2,835)
free base

>  <CAS> (2,835)
198470-85-8

>  <URL> (2,835)
http://selleckchem.com/products/.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/04212015112D

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Angiotensin Receptor

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free base

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144689-24-7

>  <URL> (2,836)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/04212015112D

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>  <MolWeight> (2,837)
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>  <Name> (2,837)
Solifenacin

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free base

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242478-37-1

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/04212015112D

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4554

>  <Formula> (2,838)
C9H6O3

>  <MolWeight> (2,838)
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>  <Cat> (2,838)
S5548

>  <Name> (2,838)
7-Hydroxy-4-chromone

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Src

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free base

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59887-89-7

>  <URL> (2,838)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/04212015112D

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>  <Formula> (2,839)
C21H20ClN3O3S

>  <MolWeight> (2,839)
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>  <Cat> (2,839)
S5627

>  <Name> (2,839)
Amsacrine hydrochloride

>  <Target> (2,839)
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>  <Form> (2,839)
free base

>  <CAS> (2,839)
54301-15-4

>  <URL> (2,839)
http://selleckchem.com/products/.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/04212015112D

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>  <Formula> (2,840)
C25H36N2O6

>  <MolWeight> (2,840)
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>  <Cat> (2,840)
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>  <Name> (2,840)
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>  <Target> (2,840)
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>  <Form> (2,840)
free base

>  <CAS> (2,840)
170098-38-1 

>  <URL> (2,840)
http://selleckchem.com/products/.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/04212015112D

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M  END
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4560

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C38H54N2O10S2

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762.97276

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S9500

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Valbenazine tosylate

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free base

>  <CAS> (2,841)
1639208-54-0

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/04212015112D

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M  END
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4566

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C9H12N2O5

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S5505

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2'-deoxyuridine

>  <Target> (2,842)
kinase

>  <CAS> (2,842)
951-78-0

>  <URL> (2,842)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,843)
4569

>  <Formula> (2,843)
C11H12O4

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>  <Cat> (2,843)
S5640

>  <Name> (2,843)
Ethyl caffeate

>  <Target> (2,843)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (2,843)
102-37-4

>  <URL> (2,843)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/04212015112D

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A   36
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M  END
>  <Mol_ID> (2,844)
4571

>  <Formula> (2,844)
C24H29N2O8PR

>  <MolWeight> (2,844)
504.469421

>  <Cat> (2,844)
S5703

>  <Name> (2,844)
Carvedilol Phosphate

>  <Target> (2,844)
Others

>  <Form> (2,844)
free base

>  <CAS> (2,844)
610309-89-2 

>  <URL> (2,844)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/04212015112D

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Nefazodone hydrochloride

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82752-99-6

>  <URL> (2,845)
http://selleckchem.com/products/.html

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S4997 4-Butylresorcinol.cdx
csChFnd80/04212015112D

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18979-61-8

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

$$$$
S5416 Metyrapone.cdx
csChFnd80/04212015112D

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C14H14N2O

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>  <Cat> (2,847)
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Metyrapone

>  <Target> (2,847)
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Autophagy"

>  <Form> (2,847)
free base

>  <CAS> (2,847)
54-36-4

>  <URL> (2,847)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/04212015112D

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>  <MolWeight> (2,848)
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>  <Cat> (2,848)
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>  <Name> (2,848)
Chicago Sky Blue 6B

>  <Target> (2,848)
Others

>  <Form> (2,848)
free base

>  <CAS> (2,848)
259444

>  <URL> (2,848)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,849)
4605

>  <Formula> (2,849)
C14H9N4NaO5

>  <MolWeight> (2,849)
336.23483

>  <Cat> (2,849)
S5478

>  <Name> (2,849)
Dantrolene sodium

>  <Synonyms> (2,849)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (2,849)
calcium channel

>  <Form> (2,849)
free base

>  <CAS> (2,849)
14663-23-1

>  <URL> (2,849)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,850)
4607

>  <Formula> (2,850)
C17H26N2O

>  <MolWeight> (2,850)
274.40114

>  <Cat> (2,850)
S5504

>  <Name> (2,850)
Ropivacaine

>  <Target> (2,850)
Potassium Channel

>  <CAS> (2,850)
84057-95-4

>  <URL> (2,850)
http://selleckchem.com/products/.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,851)
4608

>  <Formula> (2,851)
C14H28O2

>  <MolWeight> (2,851)
228.37092

>  <Cat> (2,851)
S5617

>  <Name> (2,851)
Myristic Acid

>  <Form> (2,851)
free base

>  <CAS> (2,851)
544-63-8

$$$$
S9041 Corosolic acid.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,852)
4618

>  <Formula> (2,852)
C30H48O4

>  <MolWeight> (2,852)
472.69972

>  <Cat> (2,852)
S9041

>  <Name> (2,852)
Corosolic acid

>  <Form> (2,852)
free base

>  <CAS> (2,852)
4547-24-4

$$$$
S5704 Myclobutanil.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,853)
4620

>  <Formula> (2,853)
C15H17ClN4

>  <MolWeight> (2,853)
288.77528

>  <Cat> (2,853)
S5704

>  <Name> (2,853)
Myclobutanil

>  <Target> (2,853)
Fungal

>  <Form> (2,853)
free base

>  <CAS> (2,853)
88671-89-0

>  <URL> (2,853)
http://selleckchem.com/products/.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/04212015112D

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112246-15-8

$$$$
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free base

>  <CAS> (2,858)
524-12-9

$$$$
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>  <Name> (2,859)
Bevirimat

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free base

>  <CAS> (2,859)
174022-42-5

$$$$
S9018 Luteoloside.cdx
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4633

>  <Formula> (2,860)
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>  <MolWeight> (2,860)
448.3769

>  <Cat> (2,860)
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>  <Name> (2,860)
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free base

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1268798

$$$$
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free base

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14197-60-5

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/04212015112D

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>  <Name> (2,862)
Minaprine dihydrochloride

>  <Target> (2,862)
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>  <Form> (2,862)
free base

>  <CAS> (2,862)
25905-77-5

>  <URL> (2,862)
http://selleckchem.com/products/.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/04212015112D

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free base

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1146-99-2

>  <URL> (2,863)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/04212015112D

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>  <Formula> (2,864)
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>  <MolWeight> (2,864)
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>  <Cat> (2,864)
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>  <Name> (2,864)
Hydroxyzine pamoate

>  <Target> (2,864)
H1-receptor

>  <Form> (2,864)
free base

>  <CAS> (2,864)
10246-75-0

>  <URL> (2,864)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,865)
4646

>  <Formula> (2,865)
C13H22N4O3S

>  <MolWeight> (2,865)
314.40378

>  <Cat> (2,865)
S5662

>  <Name> (2,865)
Ranitidine

>  <Target> (2,865)
Histamine Receptor

>  <Form> (2,865)
free base

>  <CAS> (2,865)
66357-35-5

>  <URL> (2,865)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,866)
4647

>  <Formula> (2,866)
C18H24ClNO

>  <MolWeight> (2,866)
305.84226

>  <Cat> (2,866)
S5664

>  <Name> (2,866)
Orphenadrine Hydrochloride

>  <Target> (2,866)
Others

>  <Form> (2,866)
free base

>  <CAS> (2,866)
341-69-5

>  <URL> (2,866)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/04212015112D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   15.7617    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
   16.9741    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
   18.1865    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
   19.3990    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
   20.6114    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
   21.8238    0.0000    0.0000 O   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
    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
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  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
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  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,867)
4651

>  <Formula> (2,867)
C18H36O2

>  <MolWeight> (2,867)
284.47724

>  <Cat> (2,867)
S5733

>  <Name> (2,867)
Stearic acid

>  <Target> (2,867)
NF-kB

>  <Form> (2,867)
free base

>  <CAS> (2,867)
21128

>  <URL> (2,867)
http://selleckchem.com/products/.html

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,868)
4660

>  <Formula> (2,868)
C15H8O4

>  <MolWeight> (2,868)
252.22162

>  <Cat> (2,868)
S9359

>  <Name> (2,868)
Anthraquinone-2-carboxylic Acid

>  <Form> (2,868)
free base

>  <CAS> (2,868)
117-78-2

$$$$
S9376 Benzylacetone.cdx
csChFnd80/04212015112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    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
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  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> (2,869)
4663

>  <Formula> (2,869)
C10H12O

>  <MolWeight> (2,869)
148.20168

>  <Cat> (2,869)
S9376

>  <Name> (2,869)
Benzylacetone

>  <Form> (2,869)
free base

>  <CAS> (2,869)
2550-26-7

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    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
  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
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  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,870)
4667

>  <Formula> (2,870)
C9H14ClNO2

>  <MolWeight> (2,870)
203.66596

>  <Cat> (2,870)
S5723

>  <Name> (2,870)
Carvedilol EP IMpurity E

>  <Target> (2,870)
Others

>  <Form> (2,870)
free base

>  <CAS> (2,870)
64464-07-9

>  <URL> (2,870)
http://selleckchem.com/products/.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/04212015112D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    6.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    4.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1282    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4528    8.5984    0.0000 O   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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 23 24  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,871)
4680

>  <Formula> (2,871)
C19H21ClNNaO7

>  <MolWeight> (2,871)
433.81531

>  <Cat> (2,871)
S5010

>  <Name> (2,871)
Indometacin Sodium

>  <Target> (2,871)
Others

>  <Form> (2,871)
sodium salt trihydrate 

>  <CAS> (2,871)
74252-25-8

>  <URL> (2,871)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,872)
4681

>  <Formula> (2,872)
C22H23ClN6O

>  <MolWeight> (2,872)
422.91062

>  <Cat> (2,872)
S5067

>  <Name> (2,872)
Losartan

>  <Target> (2,872)
Angiotensin Receptor

>  <Form> (2,872)
free base

>  <CAS> (2,872)
114798-26-4

>  <URL> (2,872)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,873)
4683

>  <Formula> (2,873)
C23H30N2O10

>  <MolWeight> (2,873)
494.4917

>  <Cat> (2,873)
S5217

>  <Name> (2,873)
Arformoterol Tartrate

>  <Synonyms> (2,873)
(R,R)-Formoterol

>  <Target> (2,873)
Others

>  <Form> (2,873)
Tartrate

>  <CAS> (2,873)
200815-49-2

>  <URL> (2,873)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,874)
4684

>  <Formula> (2,874)
C43H44ClFN4O11S3

>  <MolWeight> (2,874)
943.4760632

>  <Cat> (2,874)
S5241

>  <Name> (2,874)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,874)
Tykerb Ditosylate

>  <Target> (2,874)
Others

>  <Form> (2,874)
ditosylate monohydrate

>  <CAS> (2,874)
388082-78-8

>  <URL> (2,874)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,875)
4685

>  <Formula> (2,875)
C22H27Cl2N7O2S

>  <MolWeight> (2,875)
524.46648

>  <Cat> (2,875)
S5254

>  <Name> (2,875)
Dasatinib hydrochloride

>  <Synonyms> (2,875)
BMS 354825 hydrochloride

>  <Target> (2,875)
Abl/Src

>  <Form> (2,875)
hydrochloride 

>  <CAS> (2,875)
854001-07-3

>  <URL> (2,875)
http://selleckchem.com/products/.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,876)
4687

>  <Formula> (2,876)
C18H22O5

>  <MolWeight> (2,876)
318.36428

>  <Cat> (2,876)
S5676

>  <Name> (2,876)
Zearalenone

>  <Target> (2,876)
ER

>  <Form> (2,876)
free base

>  <CAS> (2,876)
17924-92-4

>  <URL> (2,876)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,877)
4688

>  <Formula> (2,877)
C26H33ClN2O5

>  <MolWeight> (2,877)
489.00362

>  <Cat> (2,877)
S5728

>  <Name> (2,877)
Delapril Hydrochloride

>  <Target> (2,877)
RXRA

>  <Form> (2,877)
hydrochloride 

>  <CAS> (2,877)
83435-67-0 

>  <URL> (2,877)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/04212015112D

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>  <Mol_ID> (2,878)
4690

>  <Formula> (2,878)
C21H33N3O4

>  <MolWeight> (2,878)
391.50442

>  <Cat> (2,878)
S8660

>  <Name> (2,878)
GI254023X

>  <Synonyms> (2,878)
GI 4023

>  <Target> (2,878)
Immunology & Inflammation related

>  <Form> (2,878)
free base

>  <CAS> (2,878)
260264-93-5

>  <URL> (2,878)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,879)
4691

>  <Formula> (2,879)
C49H55N9O7

>  <MolWeight> (2,879)
882.0171

>  <Cat> (2,879)
S5652

>  <Name> (2,879)
Elbasvir

>  <Synonyms> (2,879)
MK8742

>  <Target> (2,879)
HCV Protease

>  <Form> (2,879)
free base

>  <CAS> (2,879)
1370468-36-2

>  <URL> (2,879)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,880)
4692

>  <Formula> (2,880)
C24H28N2O3

>  <MolWeight> (2,880)
392.49072

>  <Cat> (2,880)
S5654

>  <Name> (2,880)
Indacaterol

>  <Synonyms> (2,880)
N/A

>  <Target> (2,880)
Adrenergic Receptor

>  <Form> (2,880)
free base

>  <CAS> (2,880)
312753-06-3

>  <URL> (2,880)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/04212015112D

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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> (2,881)
4693

>  <Formula> (2,881)
C17H27NO2

>  <MolWeight> (2,881)
277.40178

>  <Cat> (2,881)
S5655

>  <Name> (2,881)
Venlafaxine

>  <Synonyms> (2,881)
Wy 45030

>  <Target> (2,881)
5-HT Receptor

>  <CAS> (2,881)
93413-69-5

>  <URL> (2,881)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5659 Emedastine.cdx
csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,882)
4695

>  <Formula> (2,882)
C17H26N4O

>  <MolWeight> (2,882)
302.41454

>  <Cat> (2,882)
S5659

>  <Name> (2,882)
Emedastine

>  <Synonyms> (2,882)
N/A

>  <Target> (2,882)
Histamine Receptor

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6025-53-2

>  <URL> (2,883)
http://selleckchem.com/products/trans-zeatin-riboside.html

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csChFnd80/04212015112D

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free base

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6533-00-2 

>  <URL> (2,884)
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COX

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free base

>  <CAS> (2,885)
169590-41-4 

>  <URL> (2,885)
http://selleckchem.com/products/deracoxib.html

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367514-87-2

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>  <Name> (2,887)
Abemaciclib

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LY2835219

>  <Target> (2,887)
CDK

>  <Form> (2,887)
free base

>  <CAS> (2,887)
1231929-97-7 

>  <URL> (2,887)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/04212015112D

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Rolapitant

>  <Target> (2,888)
NK1-receptor

>  <CAS> (2,888)
552292-08-7

>  <URL> (2,888)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/04212015112D

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>  <Formula> (2,889)
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>  <Cat> (2,889)
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>  <Name> (2,889)
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>  <Target> (2,889)
VEGFRs

>  <CAS> (2,889)
1194506-26-7

>  <URL> (2,889)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04212015112D

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>  <Formula> (2,890)
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>  <Name> (2,890)
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>  <Target> (2,890)
others

>  <CAS> (2,890)
1252003-15-8

>  <URL> (2,890)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

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    8.5339    6.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    7.6488    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    5.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    5.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    8.3335    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0356    7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    7.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    9.5480    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  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
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,891)
4715

>  <Formula> (2,891)
C20H34AuO9PS

>  <MolWeight> (2,891)
678.483871

>  <Cat> (2,891)
S4307

>  <Name> (2,891)
Auranofin

>  <Synonyms> (2,891)
SKF39162

>  <Target> (2,891)
Others

>  <Form> (2,891)
Free Base

>  <CAS> (2,891)
34031-32-8

>  <URL> (2,891)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/04212015112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.2162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    2.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    5.5846    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
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (2,892)
4718

>  <Formula> (2,892)
C13H16Cl3NO

>  <MolWeight> (2,892)
308.63124

>  <Cat> (2,892)
S4317

>  <Name> (2,892)
Clorgyline HCl

>  <Synonyms> (2,892)
N/A

>  <Target> (2,892)
Others

>  <Form> (2,892)
hydrochloride

>  <CAS> (2,892)
17780-75-5

>  <URL> (2,892)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/04212015112D

 12  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    1.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    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
  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
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,893)
4720

>  <Formula> (2,893)
C6H17Cl2N3S

>  <MolWeight> (2,893)
234.19028

>  <Cat> (2,893)
S4320

>  <Name> (2,893)
Dimaprit 2HCl

>  <Synonyms> (2,893)
N/A

>  <Target> (2,893)
Others

>  <Form> (2,893)
Dihydrochloride

>  <CAS> (2,893)
23256-33-9

>  <URL> (2,893)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/04212015112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4761    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.5010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9109    3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363    3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228    4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5182    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0363    3.5435    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3610    3.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207    3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1662    5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8373    5.8279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.5373    7.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7645    6.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8002    2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   11.4185    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4185    0.0000 Br  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  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 22  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,894)
4721

>  <Formula> (2,894)
C24H34Br2N2O4

>  <MolWeight> (2,894)
574.34576

>  <Cat> (2,894)
S4329

>  <Name> (2,894)
Hemicholinium Bromide

>  <Synonyms> (2,894)
N/A

>  <Target> (2,894)
Others

>  <Form> (2,894)
Bromide

>  <CAS> (2,894)
312-45-8 

>  <URL> (2,894)
http://www.selleckchem.com/products/hemicholinium-bromide.html

$$$$

csChFnd80/04212015112D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    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
    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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    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
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (2,895)
4725

>  <Formula> (2,895)
C15H24ClNO3

>  <MolWeight> (2,895)
301.80896

>  <Cat> (2,895)
S4344

>  <Name> (2,895)
Oxprenolol HCl

>  <Synonyms> (2,895)
N/A

>  <Target> (2,895)
Others

>  <Form> (2,895)
hydrochloride

>  <CAS> (2,895)
6452-73-9

>  <URL> (2,895)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,896)
4729

>  <Formula> (2,896)
C20H24N2O4

>  <MolWeight> (2,896)
356.41556

>  <Cat> (2,896)
S4380

>  <Name> (2,896)
Nomifensine Maleate

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
Others

>  <Form> (2,896)
Maleate

>  <CAS> (2,896)
32795-47-4

>  <URL> (2,896)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,897)
4732

>  <Formula> (2,897)
C14H20N2O2

>  <MolWeight> (2,897)
248.3208

>  <Cat> (2,897)
S4406

>  <Name> (2,897)
Pindolol

>  <Synonyms> (2,897)
N/A

>  <Target> (2,897)
Others

>  <Form> (2,897)
Free Base

>  <CAS> (2,897)
13523-86-9

>  <URL> (2,897)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,898)
4746

>  <Formula> (2,898)
C29H37N7O5S

>  <MolWeight> (2,898)
595.71298

>  <Cat> (2,898)
S5078

>  <Name> (2,898)
Osimertinib mesylate

>  <Synonyms> (2,898)
AZD9291 mesylate

>  <Target> (2,898)
EGFR

>  <Form> (2,898)
mesylate

>  <CAS> (2,898)
1421373-66-1

>  <URL> (2,898)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,899)
4748

>  <Formula> (2,899)
C14H14O3

>  <MolWeight> (2,899)
230.25916

>  <Cat> (2,899)
S5177

>  <Name> (2,899)
Naproxen

>  <Synonyms> (2,899)
N/A

>  <Target> (2,899)
COX

>  <Form> (2,899)
Free Base

>  <CAS> (2,899)
22204-53-1

>  <URL> (2,899)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,900)
4751

>  <Formula> (2,900)
C18H21ClN2O4S

>  <MolWeight> (2,900)
396.88834

>  <Cat> (2,900)
S5182

>  <Name> (2,900)
GSK4112

>  <Synonyms> (2,900)
N/A

>  <Target> (2,900)
Others

>  <Form> (2,900)
Free Base

>  <CAS> (2,900)
1216744-19-2

>  <URL> (2,900)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/04212015112D

 53 57  0  0  0  0  0  0  0  0999 V2000
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  1 41  1  6  0  0  0
  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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 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
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 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,901)
4754

>  <Formula> (2,901)
C32H38N4O12S3

>  <MolWeight> (2,901)
766.85872

>  <Cat> (2,901)
S5406

>  <Name> (2,901)
Sultamicillin Tosylate

>  <Synonyms> (2,901)
N/A

>  <Target> (2,901)
Anti-infection

>  <Form> (2,901)
Tosylate

>  <CAS> (2,901)
83105-70-8

>  <URL> (2,901)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (2,902)
4755

>  <Formula> (2,902)
C19H17N4NaO2S

>  <MolWeight> (2,902)
388.41865

>  <Cat> (2,902)
S5502

>  <Name> (2,902)
Ilaprazole sodium

>  <Synonyms> (2,902)
IY-81149 sodium

>  <Target> (2,902)
Proton Pump

>  <Form> (2,902)
Sodium Salt

>  <CAS> (2,902)
172152-50-0

>  <URL> (2,902)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  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> (2,903)
4757

>  <Formula> (2,903)
C13H12Cl2O4

>  <MolWeight> (2,903)
303.13798

>  <Cat> (2,903)
S5561

>  <Name> (2,903)
Ethacrynic Acid

>  <Synonyms> (2,903)
N/A

>  <Target> (2,903)
Others

>  <Form> (2,903)
Free Base

>  <CAS> (2,903)
58-54-8

>  <URL> (2,903)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,904)
4762

>  <Formula> (2,904)
C19H24ClNO

>  <MolWeight> (2,904)
317.85296

>  <Cat> (2,904)
S5656

>  <Name> (2,904)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,904)
N/A

>  <Target> (2,904)
Histamine Receptor

>  <Form> (2,904)
hydrochloride

>  <CAS> (2,904)
132-18-3

>  <URL> (2,904)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  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
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 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> (2,905)
4763

>  <Formula> (2,905)
C17H18N3NaO3S

>  <MolWeight> (2,905)
367.39789

>  <Cat> (2,905)
S5658

>  <Name> (2,905)
Omeprazole Sodium

>  <Synonyms> (2,905)
N/A

>  <Target> (2,905)
Proton Pump

>  <Form> (2,905)
Sodium Salt

>  <CAS> (2,905)
95510-70-6

>  <URL> (2,905)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/04212015112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  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    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  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
    6.0622    4.2000    0.0000 O   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
    0.0000    4.9000    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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    4.9000    0.0000 N   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    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    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  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  2  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
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  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
 18 19  1  0  0  0  0
 19 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
M  END
>  <Mol_ID> (2,906)
4764

>  <Formula> (2,906)
C20H32ClNO2

>  <MolWeight> (2,906)
353.92658

>  <Cat> (2,906)
S5665

>  <Name> (2,906)
Drofenine Hydrochloride

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
Others

>  <Form> (2,906)
hydrochloride

>  <CAS> (2,906)
548-66-3

>  <URL> (2,906)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/04212015112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,907)
4765

>  <Formula> (2,907)
C16H26ClNO3

>  <MolWeight> (2,907)
315.83554

>  <Cat> (2,907)
S5666

>  <Name> (2,907)
Moxisylyte hydrochloride

>  <Synonyms> (2,907)
thymoxamine hydrochloride

>  <Target> (2,907)
Adrenergic Receptor

>  <Form> (2,907)
hydrochloride

>  <CAS> (2,907)
964-52-3

>  <URL> (2,907)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   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
    4.9000    4.8497    0.0000 C   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
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    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
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   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
    8.4000    6.0622    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
    0.0000    6.0622    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
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,908)
4767

>  <Formula> (2,908)
C16H21Cl2N3

>  <MolWeight> (2,908)
326.26404

>  <Cat> (2,908)
S5670

>  <Name> (2,908)
Chloropyramine hydrochloride

>  <Synonyms> (2,908)
Halopyramine hydrochloride

>  <Target> (2,908)
Histamine Receptor

>  <Form> (2,908)
hydrochloride

>  <CAS> (2,908)
6170-42-9

>  <URL> (2,908)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5010    7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    7.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    5.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   10.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    5.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   10.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  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  1  6  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,909)
4771

>  <Formula> (2,909)
C20H24N2O6S

>  <MolWeight> (2,909)
420.47936

>  <Cat> (2,909)
S5679

>  <Name> (2,909)
Dolasetron Mesylate

>  <Synonyms> (2,909)
Anzemet hydrate

>  <Target> (2,909)
5-HT Receptor

>  <Form> (2,909)
Mesylate

>  <CAS> (2,909)
115956-13-3

>  <URL> (2,909)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/04212015112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7815    3.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.7148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2599    2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    6.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,910)
4781

>  <Formula> (2,910)
C15H23ClN2O

>  <MolWeight> (2,910)
282.80892

>  <Cat> (2,910)
S5693

>  <Name> (2,910)
Levomilnacipran Hydrochloride

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
5-HT Receptor

>  <Form> (2,910)
Hydrochloride

>  <CAS> (2,910)
175131-60-9

>  <URL> (2,910)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,911)
4782

>  <Formula> (2,911)
C61H93N19O15S

>  <MolWeight> (2,911)
1364.57442

>  <Cat> (2,911)
S5695

>  <Name> (2,911)
Icatibant Acetate

>  <Synonyms> (2,911)
N/A

>  <Target> (2,911)
Others

>  <Form> (2,911)
Acetate

>  <CAS> (2,911)
138614-30-9

>  <URL> (2,911)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,912)
4783

>  <Formula> (2,912)
C16H16N4O2S2

>  <MolWeight> (2,912)
360.45384

>  <Cat> (2,912)
S5696

>  <Name> (2,912)
JNJ0966

>  <Synonyms> (2,912)
N/A

>  <Target> (2,912)
Others

>  <Form> (2,912)
Free Base

>  <CAS> (2,912)
315705-75-0

>  <URL> (2,912)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/04212015112D

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   10.7693    5.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  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
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 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
M  END
>  <Mol_ID> (2,913)
4785

>  <Formula> (2,913)
C19H24N2O6

>  <MolWeight> (2,913)
376.40366

>  <Cat> (2,913)
S5698

>  <Name> (2,913)
Ketorolac tromethamine salt

>  <Synonyms> (2,913)
N/A

>  <Target> (2,913)
COX

>  <Form> (2,913)
tromethamine salt

>  <CAS> (2,913)
74103-07-4

>  <URL> (2,913)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/04212015112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9413    4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4946    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239    5.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4371    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    6.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    8.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.5544    6.6991    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    6.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  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
 14 17  1  1  0  0  0
 16 18  2  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
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,914)
4786

>  <Formula> (2,914)
C17H24BrNO6

>  <MolWeight> (2,914)
418.27956

>  <Cat> (2,914)
S5699

>  <Name> (2,914)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (2,914)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (2,914)
AChR

>  <Form> (2,914)
Monohydrate

>  <CAS> (2,914)
6106-81-6

>  <URL> (2,914)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/04212015112D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0499    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8448    2.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6397    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4748    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
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  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,915)
4787

>  <Formula> (2,915)
C23H36O7

>  <MolWeight> (2,915)
424.52774

>  <Cat> (2,915)
S5713

>  <Name> (2,915)
Pravastatin

>  <Synonyms> (2,915)
N/A

>  <Target> (2,915)
HMG-CoA Reductase

>  <Form> (2,915)
Free Base

>  <CAS> (2,915)
81093-37-0

>  <URL> (2,915)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/04212015112D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  1  0  0  0  0
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 30 35  1  0  0  0  0
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 35 38  1  1  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,916)
4788

>  <Formula> (2,916)
C33H35FN2O5

>  <MolWeight> (2,916)
558.6398032

>  <Cat> (2,916)
S5715

>  <Name> (2,916)
atorvastatin

>  <Synonyms> (2,916)
N/A

>  <Target> (2,916)
HMG-CoA Reductase

>  <Form> (2,916)
Free Base

>  <CAS> (2,916)
110862-48-1

>  <URL> (2,916)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,917)
4789

>  <Formula> (2,917)
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>  <Cat> (2,917)
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>  <Name> (2,917)
Acrivastine

>  <Synonyms> (2,917)
N/A

>  <Target> (2,917)
Histamine Receptor

>  <Form> (2,917)
Free Base

>  <CAS> (2,917)
87848-99-5

>  <URL> (2,917)
http://www.selleckchem.com/products/acrivastine.html

$$$$

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>  <Mol_ID> (2,918)
4791

>  <Formula> (2,918)
C38H46F4N6O9S

>  <MolWeight> (2,918)
838.8652528

>  <Cat> (2,918)
S5720

>  <Name> (2,918)
Glecaprevir

>  <Synonyms> (2,918)
N/A

>  <Target> (2,918)
HCV Protease

>  <Form> (2,918)
Free Base

>  <CAS> (2,918)
1365970-03-1

>  <URL> (2,918)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

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>  <Synonyms> (2,919)
N/A

>  <Target> (2,919)
Anti-infection

>  <Form> (2,919)
pamoate salt

>  <CAS> (2,919)
68813-55-8

>  <URL> (2,919)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
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M  END
>  <Mol_ID> (2,920)
4800

>  <Formula> (2,920)
C22H25F2NO4

>  <MolWeight> (2,920)
405.4350064

>  <Cat> (2,920)
S5739

>  <Name> (2,920)
Nebivolol

>  <Synonyms> (2,920)
Bystolic

>  <Target> (2,920)
Adrenergic Receptor

>  <Form> (2,920)
Free Base

>  <CAS> (2,920)
118457-14-0

>  <URL> (2,920)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/04212015112D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 19 12  1  0  0  0  0
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  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
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  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,921)
4801

>  <Formula> (2,921)
C19H24N2O

>  <MolWeight> (2,921)
296.40666

>  <Cat> (2,921)
S5740

>  <Name> (2,921)
Palonosetron

>  <Synonyms> (2,921)
RS25259, RS 25259 197

>  <Target> (2,921)
5-HT Receptor

>  <Form> (2,921)
Free Base

>  <CAS> (2,921)
135729-61-2 

>  <URL> (2,921)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,922)
4808

>  <Formula> (2,922)
C21H24O9

>  <MolWeight> (2,922)
420.40986

>  <Cat> (2,922)
S5748

>  <Name> (2,922)
4¡ä-Deoxyphlorizin

>  <Synonyms> (2,922)
N/A

>  <Target> (2,922)
Others

>  <Form> (2,922)
Free Base

>  <CAS> (2,922)
4319-68-0

>  <URL> (2,922)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,923)
4809

>  <Formula> (2,923)
C17H19ClN2S

>  <MolWeight> (2,923)
318.86416

>  <Cat> (2,923)
S5749

>  <Name> (2,923)
Chlorpromazine

>  <Synonyms> (2,923)
N/A

>  <Target> (2,923)
Others

>  <Form> (2,923)
Free Base

>  <CAS> (2,923)
50-53-3

>  <URL> (2,923)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,924)
4812

>  <Formula> (2,924)
C12H12N2

>  <MolWeight> (2,924)
184.23708

>  <Cat> (2,924)
S5752

>  <Name> (2,924)
Abametapir

>  <Synonyms> (2,924)
HA-44, BRN 0123183

>  <Target> (2,924)
Others

>  <Form> (2,924)
Free Base

>  <CAS> (2,924)
1762-34-1

>  <URL> (2,924)
http://www.selleckchem.com/products/abametapir.html

$$$$

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>  <Mol_ID> (2,925)
4813

>  <Formula> (2,925)
C24H19FN2O3

>  <MolWeight> (2,925)
402.4176632

>  <Cat> (2,925)
S5753

>  <Name> (2,925)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (2,925)
N/A

>  <Target> (2,925)
Immunology & Inflamm

>  <Form> (2,925)
Free Base

>  <CAS> (2,925)
866460-33-5

>  <URL> (2,925)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/04212015112D

 27 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,926)
4824

>  <Formula> (2,926)
C22H21N3O2

>  <MolWeight> (2,926)
359.42104

>  <Cat> (2,926)
S5764

>  <Name> (2,926)
YM 90709

>  <Synonyms> (2,926)
N/A

>  <Target> (2,926)
IL Receptor

>  <Form> (2,926)
Free Base

>  <CAS> (2,926)
163769-88-8

>  <URL> (2,926)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,927)
4826

>  <Formula> (2,927)
C19H27N5O4

>  <MolWeight> (2,927)
389.44878

>  <Cat> (2,927)
S5766

>  <Name> (2,927)
Alfuzosin

>  <Synonyms> (2,927)
N/A

>  <Target> (2,927)
Adrenergic Receptor

>  <Form> (2,927)
Free Base

>  <CAS> (2,927)
81403-80-7

>  <URL> (2,927)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

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4827

>  <Formula> (2,928)
C30H53N3O6

>  <MolWeight> (2,928)
551.75832

>  <Cat> (2,928)
S5767

>  <Name> (2,928)
Aliskiren

>  <Synonyms> (2,928)
N/A

>  <Target> (2,928)
Others

>  <Form> (2,928)
Free Base

>  <CAS> (2,928)
173334-57-1

>  <URL> (2,928)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 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
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 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,929)
4831

>  <Formula> (2,929)
C17H13N3O2

>  <MolWeight> (2,929)
291.30402

>  <Cat> (2,929)
S5772

>  <Name> (2,929)
AS-8351

>  <Synonyms> (2,929)
N/A

>  <Target> (2,929)
Histone Demethylase

>  <Form> (2,929)
Free Base

>  <CAS> (2,929)
796-42-9

>  <URL> (2,929)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  7 28  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,930)
4832

>  <Formula> (2,930)
C19H12F3NO3S2

>  <MolWeight> (2,930)
423.4286896

>  <Cat> (2,930)
S5774

>  <Name> (2,930)
CY-09

>  <Synonyms> (2,930)
N/A

>  <Target> (2,930)
Immunology & Inflamm

>  <Form> (2,930)
Free Base

>  <CAS> (2,930)
1073612-91-5

>  <URL> (2,930)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
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 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
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  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,931)
4835

>  <Formula> (2,931)
C16H25NO4

>  <MolWeight> (2,931)
295.374

>  <Cat> (2,931)
S5778

>  <Name> (2,931)
Esmolol

>  <Synonyms> (2,931)
N/A

>  <Target> (2,931)
Adrenergic Receptor

>  <Form> (2,931)
Free Base

>  <CAS> (2,931)
81147-92-4

>  <URL> (2,931)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 10  8  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,932)
4836

>  <Formula> (2,932)
C14H22N2O3

>  <MolWeight> (2,932)
266.33608

>  <Cat> (2,932)
S5779

>  <Name> (2,932)
Trimetazidine

>  <Synonyms> (2,932)
N/A

>  <Target> (2,932)
Others

>  <Form> (2,932)
Free Base

>  <CAS> (2,932)
5011-34-7

>  <URL> (2,932)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,933)
4837

>  <Formula> (2,933)
C19H21N5O4

>  <MolWeight> (2,933)
383.40114

>  <Cat> (2,933)
S5780

>  <Name> (2,933)
Prazosin

>  <Synonyms> (2,933)
N/A

>  <Target> (2,933)
Adrenergic Receptor

>  <Form> (2,933)
Free Base

>  <CAS> (2,933)
19216-56-9

>  <URL> (2,933)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/04212015112D

 33 37  0  0  0  0  0  0  0  0999 V2000
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C23H25N5O5

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451.4751

>  <Cat> (2,934)
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>  <Name> (2,934)
Doxazosin

>  <Synonyms> (2,934)
N/A

>  <Target> (2,934)
Adrenergic Receptor

>  <Form> (2,934)
Free Base

>  <CAS> (2,934)
74191-85-8

>  <URL> (2,934)
http://www.selleckchem.com/products/doxazosin.html

$$$$

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>  <Mol_ID> (2,935)
4840

>  <Formula> (2,935)
C35H36ClNO3S

>  <MolWeight> (2,935)
586.18324

>  <Cat> (2,935)
S5783

>  <Name> (2,935)
Montelukast

>  <Synonyms> (2,935)
N/A

>  <Target> (2,935)
LTR

>  <Form> (2,935)
Free Base

>  <CAS> (2,935)
158966-92-8

>  <URL> (2,935)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (2,936)
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>  <Formula> (2,936)
C31H44N2O5S

>  <MolWeight> (2,936)
556.75646

>  <Cat> (2,936)
S5787

>  <Name> (2,936)
Dronedarone

>  <Synonyms> (2,936)
SR33589

>  <Target> (2,936)
Others

>  <Form> (2,936)
Free Base

>  <CAS> (2,936)
141626-36-0

>  <URL> (2,936)
http://www.selleckchem.com/products/dronedarone.html

$$$$

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 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,937)
4843

>  <Formula> (2,937)
C16H17BrN2S

>  <MolWeight> (2,937)
349.28858

>  <Cat> (2,937)
S5791

>  <Name> (2,937)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (2,937)
N/A

>  <Target> (2,937)
p53

>  <Form> (2,937)
hydrobromide 

>  <CAS> (2,937)
511296-88-1

>  <URL> (2,937)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,938)
4844

>  <Formula> (2,938)
C22H21ClN2O3

>  <MolWeight> (2,938)
396.86674

>  <Cat> (2,938)
S5792

>  <Name> (2,938)
CID 2011756

>  <Synonyms> (2,938)
N/A

>  <Target> (2,938)
Serine/threonin kina

>  <Form> (2,938)
Free Base

>  <CAS> (2,938)
638156-11-3

>  <URL> (2,938)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 15  1  2  0  0  0  0
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 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
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 14  4  1  0  0  0  0
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 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
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 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,939)
4845

>  <Formula> (2,939)
C22H23N5O

>  <MolWeight> (2,939)
373.45092

>  <Cat> (2,939)
S5793

>  <Name> (2,939)
Motesanib (AMG-706)

>  <Synonyms> (2,939)
N/A

>  <Target> (2,939)
VEGFR

>  <Form> (2,939)
Free Base

>  <CAS> (2,939)
453562-69-1

>  <URL> (2,939)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/04212015112D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,940)
4847

>  <Formula> (2,940)
C12H13N

>  <MolWeight> (2,940)
171.23832

>  <Cat> (2,940)
S5795

>  <Name> (2,940)
Rasagiline

>  <Synonyms> (2,940)
TVP-1012

>  <Target> (2,940)
MAO

>  <Form> (2,940)
Free Base

>  <CAS> (2,940)
136236-51-6

>  <URL> (2,940)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,941)
4848

>  <Formula> (2,941)
C15H11Cl2NO3

>  <MolWeight> (2,941)
324.15874

>  <Cat> (2,941)
S5800

>  <Name> (2,941)
Alda 1

>  <Synonyms> (2,941)
N/A

>  <Target> (2,941)
Dehydrogenase

>  <Form> (2,941)
Free Base

>  <CAS> (2,941)
349438-38-6

>  <URL> (2,941)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/04212015112D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,942)
4850

>  <Formula> (2,942)
C15H24ClNO2

>  <MolWeight> (2,942)
285.80956

>  <Cat> (2,942)
S5802

>  <Name> (2,942)
Alprenolol hydrochloride

>  <Synonyms> (2,942)
N/A

>  <Target> (2,942)
Adrenergic Receptor

>  <Form> (2,942)
Hydrochloride

>  <CAS> (2,942)
13707-88-5

>  <URL> (2,942)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,943)
4851

>  <Formula> (2,943)
C14H9NO4

>  <MolWeight> (2,943)
255.22556

>  <Cat> (2,943)
S5803

>  <Name> (2,943)
Alrestatin

>  <Synonyms> (2,943)
N/A

>  <Target> (2,943)
Others

>  <Form> (2,943)
Free Base

>  <CAS> (2,943)
51411-04-2

>  <URL> (2,943)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,944)
4854

>  <Formula> (2,944)
C20H26N2O3

>  <MolWeight> (2,944)
342.43204

>  <Cat> (2,944)
S5806

>  <Name> (2,944)
Cilostamide

>  <Synonyms> (2,944)
OPC 3689

>  <Target> (2,944)
PDE

>  <Form> (2,944)
Free Base

>  <CAS> (2,944)
68550-75-4

>  <URL> (2,944)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,945)
4855

>  <Formula> (2,945)
C20H18N2O4S

>  <MolWeight> (2,945)
382.43292

>  <Cat> (2,945)
S5807

>  <Name> (2,945)
HMN-176

>  <Synonyms> (2,945)
N/A

>  <Target> (2,945)
Others

>  <Form> (2,945)
Free Base

>  <CAS> (2,945)
173529-10-7

>  <URL> (2,945)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/04212015112D

 44 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,946)
4856

>  <Formula> (2,946)
C29H27F2N7O5S

>  <MolWeight> (2,946)
623.6303864

>  <Cat> (2,946)
S5808

>  <Name> (2,946)
Relugolix

>  <Synonyms> (2,946)
RVT-601, TAK-385

>  <Target> (2,946)
Estrogen/progestogen

>  <Form> (2,946)
Free Base

>  <CAS> (2,946)
737789-87-6

>  <URL> (2,946)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/04212015112D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,947)
4857

>  <Formula> (2,947)
C11H15BrN2O

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UF010

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N/A

>  <Target> (2,947)
HDAC

>  <Form> (2,947)
Free Base

>  <CAS> (2,947)
537672-41-6 

>  <URL> (2,947)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/04212015112D

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C12H17N3O3S

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283.34668

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S5814

>  <Name> (2,948)
cariporide

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N/A

>  <Target> (2,948)
Sodium Channel

>  <Form> (2,948)
Free Base

>  <CAS> (2,948)
159138-80-4

>  <URL> (2,948)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/04212015112D

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4861

>  <Formula> (2,949)
C18H19F3N2O4S2

>  <MolWeight> (2,949)
448.4796696

>  <Cat> (2,949)
S5815

>  <Name> (2,949)
WAY-316606

>  <Synonyms> (2,949)
N/A

>  <Target> (2,949)
Wnt/beta-catenin

>  <Form> (2,949)
Free Base

>  <CAS> (2,949)
915759-45-4

>  <URL> (2,949)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/04212015112D

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3546-41-6

>  <URL> (2,950)
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1014691-61-2

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870281-34-8

>  <URL> (2,952)
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1898283-02-7

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S8775

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>  <Synonyms> (2,955)
N/A

>  <Target> (2,955)
Serine/threonin kina

>  <Form> (2,955)
Free Base

>  <CAS> (2,955)
2158197-70-5

>  <URL> (2,955)
http://www.selleckchem.com/products/hs-1371.html

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4882

>  <Formula> (2,956)
C18H13F2N3O3S

>  <MolWeight> (2,956)
389.3759264

>  <Cat> (2,956)
S8776

>  <Name> (2,956)
WM-1119

>  <Synonyms> (2,956)
N/A

>  <Target> (2,956)
Histone Acetyltransf

>  <Form> (2,956)
Free Base

>  <CAS> (2,956)
2055397-28-7

>  <URL> (2,956)
http://www.selleckchem.com/products/wm-1119.html

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4883

>  <Formula> (2,957)
C25H27N5O2

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429.51418

>  <Cat> (2,957)
S8777

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Evobrutinib

>  <Synonyms> (2,957)
M-2951, MSC-2364447C

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BTK

>  <Form> (2,957)
Free Base

>  <CAS> (2,957)
1415823-73-2

>  <URL> (2,957)
http://www.selleckchem.com/products/evobrutinib.html

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4884

>  <Formula> (2,958)
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>  <MolWeight> (2,958)
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>  <Cat> (2,958)
S8789

>  <Name> (2,958)
SSE15206

>  <Synonyms> (2,958)
N/A

>  <Target> (2,958)
Microtubule Associat

>  <Form> (2,958)
Free Base

>  <CAS> (2,958)
1370046-40-4

>  <URL> (2,958)
http://www.selleckchem.com/products/sse15206.html

$$$$

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>  <CAS> (2,959)
846557-71-9

>  <URL> (2,959)
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csChFnd80/04212015112D

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>  <Synonyms> (2,960)
N/A

>  <Target> (2,960)
ERK

>  <Form> (2,960)
Free Base

>  <CAS> (2,960)
1621999-82-3

>  <URL> (2,960)
http://www.selleckchem.com/products/cc-90003.html

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csChFnd80/04212015112D

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>  <CAS> (2,961)
1219737-12-8

>  <URL> (2,961)
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csChFnd80/04212015112D

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>  <CAS> (2,962)
2172879-52-4

>  <URL> (2,962)
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    9.6994    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  1  0  0  0  0
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  5  6  2  0  0  0  0
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  4  9  2  0  0  0  0
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  1 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
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 18 19  1  0  0  0  0
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 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
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 32 30  1  1  0  0  0
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 41 42  1  0  0  0  0
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 23 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,963)
4901

>  <Formula> (2,963)
C28H32O16

>  <MolWeight> (2,963)
624.54408

>  <Cat> (2,963)
S9455

>  <Name> (2,963)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (2,963)
N/A

>  <Target> (2,963)
Others

>  <Form> (2,963)
Free Base

>  <CAS> (2,963)
55033-90-4

>  <URL> (2,963)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/04212015112D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,964)
4905

>  <Formula> (2,964)
C11H22ClN

>  <MolWeight> (2,964)
203.75208

>  <Cat> (2,964)
S9459

>  <Name> (2,964)
Mecamylamine Hydrochloride

>  <Synonyms> (2,964)
N/A

>  <Target> (2,964)
N/A

>  <Form> (2,964)
Hydrochloride

>  <CAS> (2,964)
826-39-1

>  <URL> (2,964)
N/A

$$$$

csChFnd80/04212015112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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   12.1148    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
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,965)
4908

>  <Formula> (2,965)
C12H13N3O2

>  <MolWeight> (2,965)
231.25052

>  <Cat> (2,965)
S9462

>  <Name> (2,965)
Isocarboxazid

>  <Synonyms> (2,965)
N/A

>  <Target> (2,965)
N/A

>  <Form> (2,965)
Free Base

>  <CAS> (2,965)
59-63-2

>  <URL> (2,965)
N/A

$$$$

csChFnd80/04212015112D

 42 41  0  0  0  0  0  0  0  0999 V2000
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    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.2110    1.3848    0.0000 Br  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
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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,966)
4909

>  <Formula> (2,966)
C32H52Br2N4O4

>  <MolWeight> (2,966)
716.58768

>  <Cat> (2,966)
S9463

>  <Name> (2,966)
Demecarium Bromide

>  <Synonyms> (2,966)
N/A

>  <Target> (2,966)
N/A

>  <Form> (2,966)
Bromide

>  <CAS> (2,966)
56-94-0

>  <URL> (2,966)
N/A

$$$$

csChFnd80/04212015112D

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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,967)
4912

>  <Formula> (2,967)
C23H29N3O2S2

>  <MolWeight> (2,967)
443.62526

>  <Cat> (2,967)
S9467

>  <Name> (2,967)
Thiothixene

>  <Synonyms> (2,967)
N/A

>  <Target> (2,967)
N/A

>  <Form> (2,967)
Free Base

>  <CAS> (2,967)
3313-26-6

>  <URL> (2,967)
N/A

$$$$

csChFnd80/04212015112D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   17.3299   11.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  2  0  0  0  0
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 16 31  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,968)
4913

>  <Formula> (2,968)
C31H41ClFNO3

>  <MolWeight> (2,968)
530.1135432

>  <Cat> (2,968)
S9469

>  <Name> (2,968)
Haloperidol Decanoate

>  <Synonyms> (2,968)
N/A

>  <Target> (2,968)
N/A

>  <Form> (2,968)
Decanoate

>  <CAS> (2,968)
74050-97-8

>  <URL> (2,968)
N/A

$$$$

csChFnd80/04212015112D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.0771   11.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,969)
4914

>  <Formula> (2,969)
C36H60N2O8S

>  <MolWeight> (2,969)
680.9352

>  <Cat> (2,969)
S9470

>  <Name> (2,969)
Penbutolol Sulfate

>  <Synonyms> (2,969)
N/A

>  <Target> (2,969)
N/A

>  <Form> (2,969)
Sulfate

>  <CAS> (2,969)
38363-32-5

>  <URL> (2,969)
N/A

$$$$

csChFnd80/04212015112D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,970)
4919

>  <Formula> (2,970)
C27H45NO2

>  <MolWeight> (2,970)
415.6517

>  <Cat> (2,970)
S9475

>  <Name> (2,970)
Hupehenine

>  <Synonyms> (2,970)
N/A

>  <Target> (2,970)
Others

>  <Form> (2,970)
Free Base

>  <CAS> (2,970)
98243-57-3

>  <URL> (2,970)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/04212015112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5623    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  6  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  2  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  6  0  0  0
 13 21  1  1  0  0  0
  1  6  1  0  0  0  0
  9 22  1  6  0  0  0
 15 23  1  6  0  0  0
 10 24  1  1  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,971)
4930

>  <Formula> (2,971)
C20H34O3

>  <MolWeight> (2,971)
322.48216

>  <Cat> (2,971)
S9494

>  <Name> (2,971)
Darutigenol

>  <Synonyms> (2,971)
N/A

>  <Target> (2,971)
Others

>  <Form> (2,971)
Free Base

>  <CAS> (2,971)
5940-00-1

>  <URL> (2,971)
http://www.selleckchem.com/products/darutigenol.html

$$$$

csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
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 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
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  9  8  1  0  0  0  0
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 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
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 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,972)
4932

>  <Formula> (2,972)
C30H46O3

>  <MolWeight> (2,972)
454.68444

>  <Cat> (2,972)
S9505

>  <Name> (2,972)
Oleanonic Acid

>  <Synonyms> (2,972)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,972)
Others

>  <Form> (2,972)
Free Base

>  <CAS> (2,972)
17990-42-0

>  <URL> (2,972)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/04212015112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.7911    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5822    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2134    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5489    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 16 21  1  0  0  0  0
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 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  3  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,973)
4933

>  <Formula> (2,973)
C22H27NO2

>  <MolWeight> (2,973)
337.45528

>  <Cat> (2,973)
S9506

>  <Name> (2,973)
Danazol

>  <Synonyms> (2,973)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (2,973)
Estrogen/progestogen

>  <Form> (2,973)
Free Base

>  <CAS> (2,973)
17230-88-5

>  <URL> (2,973)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/04212015112D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
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 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,974)
4936

>  <Formula> (2,974)
C15H25ClN2O4S

>  <MolWeight> (2,974)
364.888

>  <Cat> (2,974)
S9509

>  <Name> (2,974)
Tiapride Hydrochloride 

>  <Synonyms> (2,974)
N/A

>  <Target> (2,974)
Dopamine Receptor

>  <Form> (2,974)
hydrochloride

>  <CAS> (2,974)
51012-33-0

>  <URL> (2,974)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,975)
4937

>  <Formula> (2,975)
C19H22ClN

>  <MolWeight> (2,975)
299.83768

>  <Cat> (2,975)
S9510

>  <Name> (2,975)
Protriptyline hydrochloride

>  <Synonyms> (2,975)
N/A

>  <Target> (2,975)
5-HT Receptor

>  <Form> (2,975)
hydrochloride

>  <CAS> (2,975)
1225-55-4

>  <URL> (2,975)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (2,976)
4938

>  <Formula> (2,976)
C44H64O24

>  <MolWeight> (2,976)
976.96456

>  <Cat> (2,976)
S9511

>  <Name> (2,976)
Crocin I

>  <Synonyms> (2,976)
N/A

>  <Target> (2,976)
Others

>  <Form> (2,976)
Free Base

>  <CAS> (2,976)
94238-00-3

>  <URL> (2,976)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/04212015112D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,977)
4939

>  <Formula> (2,977)
C30H48O5

>  <MolWeight> (2,977)
488.69912

>  <Cat> (2,977)
S9514

>  <Name> (2,977)
Rotundic acid

>  <Synonyms> (2,977)
Rutundic acid

>  <Target> (2,977)
Others

>  <Form> (2,977)
Free Base

>  <CAS> (2,977)
20137-37-5

>  <URL> (2,977)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  7 14  1  6  0  0  0
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  8 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,978)
4941

>  <Formula> (2,978)
C17H16O5

>  <MolWeight> (2,978)
300.30594

>  <Cat> (2,978)
S9552

>  <Name> (2,978)
Farrerol

>  <Synonyms> (2,978)
N/A

>  <Target> (2,978)
Others

>  <Form> (2,978)
Free Base

>  <CAS> (2,978)
24211-30-1

>  <URL> (2,978)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/04212015112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,979)
4945

>  <Formula> (2,979)
C17H24BrNO4

>  <MolWeight> (2,979)
386.28076

>  <Cat> (2,979)
S9560

>  <Name> (2,979)
Anisodamine Hydrobromide

>  <Synonyms> (2,979)
6-Hydroxyhyoscyamine 

>  <Target> (2,979)
Immunology & Inflamm

>  <Form> (2,979)
Hydrobromide

>  <CAS> (2,979)
55449-49-5

>  <URL> (2,979)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/04212015112D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,980)
4946

>  <Formula> (2,980)
C30H48O4

>  <MolWeight> (2,980)
472.69972

>  <Cat> (2,980)
S9562

>  <Name> (2,980)
Pomolic acid

>  <Synonyms> (2,980)
N/A

>  <Target> (2,980)
Others

>  <Form> (2,980)
Free Base

>  <CAS> (2,980)
13849-91-7

>  <URL> (2,980)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/04212015112D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,981)
4948

>  <Formula> (2,981)
C24H37ClN2O2

>  <MolWeight> (2,981)
421.01578

>  <Cat> (2,981)
S9566

>  <Name> (2,981)
Bepridil hydrochloride

>  <Synonyms> (2,981)
N/A

>  <Target> (2,981)
Calcium Channel

>  <Form> (2,981)
hydrochloride

>  <CAS> (2,981)
74764-40-2

>  <URL> (2,981)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/04212015112D

 50 53  0  0  0  0  0  0  0  0999 V2000
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    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 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
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (2,982)
4949

>  <Formula> (2,982)
C36H49N5O8S

>  <MolWeight> (2,982)
711.86796

>  <Cat> (2,982)
S9567

>  <Name> (2,982)
Indinavir Sulfate

>  <Synonyms> (2,982)
Crixivan, L-735524, MK-639

>  <Target> (2,982)
HIV Protease

>  <Form> (2,982)
Sulfate

>  <CAS> (2,982)
157810-81-6

>  <URL> (2,982)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04212015112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3028    2.6768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.9895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3028    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.8156    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
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,983)
4951

>  <Formula> (2,983)
C8H13NO

>  <MolWeight> (2,983)
139.19492

>  <Cat> (2,983)
S5687

>  <Name> (2,983)
Tropinone

>  <Synonyms> (2,983)
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl

>  <Target> (2,983)
Others

>  <Form> (2,983)
free base

>  <CAS> (2,983)
532-24-1

>  <URL> (2,983)
http://selleckchem.com/products/sodium-nitrite.html

$$$$

csChFnd80/04212015112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,984)
4952

>  <Formula> (2,984)
C7H6O2

>  <MolWeight> (2,984)
122.12134

>  <Cat> (2,984)
S5688

>  <Name> (2,984)
Tropolone

>  <Synonyms> (2,984)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (2,984)
Others

>  <Form> (2,984)
free base

>  <CAS> (2,984)
533-75-5

>  <URL> (2,984)
http://selleckchem.com/products/.html

$$$$

csChFnd80/04212015112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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    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
    6.0622    2.8000    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
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,985)
5003

>  <Formula> (2,985)
C10H10O2

>  <MolWeight> (2,985)
162.1852

>  <Cat> (2,985)
S6221

>  <Name> (2,985)
Methyl cinnamate

>  <Synonyms> (2,985)
N/A

>  <Target> (2,985)
Others

>  <Form> (2,985)
free base

>  <CAS> (2,985)
103-26-4

>  <URL> (2,985)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/04212015112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.4079    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
    0.0000    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.6070    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  7  1  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,986)
5008

>  <Formula> (2,986)
C9H7NO2

>  <MolWeight> (2,986)
161.15738

>  <Cat> (2,986)
S6228

>  <Name> (2,986)
Indole-2-carboxylic acid

>  <Synonyms> (2,986)
N/A

>  <Target> (2,986)
Others

>  <Form> (2,986)
free base

>  <CAS> (2,986)
1477-50-5

>  <URL> (2,986)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    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
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   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
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  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
    6.3000    1.2124    0.0000 Cl  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
    9.1000    3.6373    0.0000 C   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
  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  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,987)
5062

>  <Formula> (2,987)
C14H11Cl2NO2

>  <MolWeight> (2,987)
296.14864

>  <Cat> (2,987)
S6073

>  <Name> (2,987)
Diclofenac acid

>  <Synonyms> (2,987)
N/A

>  <Target> (2,987)
COX

>  <Form> (2,987)
free base

>  <CAS> (2,987)
15307-86-5

>  <URL> (2,987)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/04212015112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   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
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (2,988)
5070

>  <Formula> (2,988)
C7H9N5

>  <MolWeight> (2,988)
163.17986

>  <Cat> (2,988)
S6088

>  <Name> (2,988)
6-(Dimethylamino)purine

>  <Synonyms> (2,988)
N,N-Dimethyladenine

>  <Target> (2,988)
Serine/threonin kina

>  <Form> (2,988)
free base

>  <CAS> (2,988)
938-55-6

>  <URL> (2,988)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/04212015112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6396    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.3734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,989)
5074

>  <Formula> (2,989)
C5H7ClN2O2

>  <MolWeight> (2,989)
162.57428

>  <Cat> (2,989)
S6094

>  <Name> (2,989)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (2,989)
N/A

>  <Target> (2,989)
GABA Receptor

>  <Form> (2,989)
Hydrochloride

>  <CAS> (2,989)
3251-69-2

>  <URL> (2,989)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/04212015112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  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 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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,990)
5087

>  <Formula> (2,990)
C4H4O5

>  <MolWeight> (2,990)
132.07156

>  <Cat> (2,990)
S6112

>  <Name> (2,990)
Oxalacetic acid

>  <Synonyms> (2,990)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (2,990)
Others

>  <Form> (2,990)
free base

>  <CAS> (2,990)
328-42-7

>  <URL> (2,990)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/04212015112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    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
    4.8497    2.1000    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
    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,991)
5149

>  <Formula> (2,991)
C5H8O2

>  <MolWeight> (2,991)
100.11582

>  <Cat> (2,991)
S6268

>  <Name> (2,991)
4-Pentenoic acid

>  <Synonyms> (2,991)
allylacetic acid, 3-vinylpropionic acid, 4-penten-1-oic acid

>  <Target> (2,991)
Others

>  <Form> (2,991)
free base

>  <CAS> (2,991)
591-80-0

>  <URL> (2,991)
http://www.selleck.cn/products/pentenoic-acid.html

$$$$

csChFnd80/04212015112D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    0.0000 Br  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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,992)
5163

>  <Formula> (2,992)
C8H20BrN

>  <MolWeight> (2,992)
210.1551

>  <Cat> (2,992)
S6284

>  <Name> (2,992)
Tetraethylammonium bromide

>  <Synonyms> (2,992)
TEAB, TEA bromide

>  <Target> (2,992)
Potassium Channel

>  <Form> (2,992)
bromide

>  <CAS> (2,992)
71-91-0

>  <URL> (2,992)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/04212015112D

 12 11  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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,993)
5165

>  <Formula> (2,993)
C6H8O6

>  <MolWeight> (2,993)
176.12412

>  <Cat> (2,993)
S6286

>  <Name> (2,993)
Tricarballylic acid

>  <Synonyms> (2,993)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxyl

>  <Target> (2,993)
Others

>  <Form> (2,993)
free base

>  <CAS> (2,993)
99-14-9

>  <URL> (2,993)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/04212015112D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    5.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    7.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    4.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    6.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.0000    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  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
 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,994)
5215

>  <Formula> (2,994)
C25H23FN8O2S2

>  <MolWeight> (2,994)
550.6309232

>  <Cat> (2,994)
S7564

>  <Name> (2,994)
SAR125844

>  <Synonyms> (2,994)
N/A

>  <Target> (2,994)
c-Met

>  <Form> (2,994)
free base

>  <CAS> (2,994)
1116743-46-4

>  <URL> (2,994)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/04212015112D

 55 61  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    6.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    7.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   10.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   10.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479   10.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722   10.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969   10.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2093    9.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   11.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8465   10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0676    8.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2850    7.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5008    8.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5062    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2958   10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9820   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108   11.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6884   12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9161   10.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6820   13.2772    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.0965   13.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7974   14.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   15.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7048   15.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9968   14.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7965   12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  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
  1 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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dBET1

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Epigenetic Reader Do

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free base

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1799711-21-9

>  <URL> (2,995)
http://www.selleck.cn/products/bet1.html

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5217

>  <Formula> (2,996)
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S8584

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N/A

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EGFR

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free base

>  <CAS> (2,996)
1353644-70-8

>  <URL> (2,996)
http://www.selleck.cn/products/theliatinib-hmpl-309.html

$$$$

csChFnd80/04212015112D

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5219

>  <Formula> (2,997)
C25H27N3O5

>  <MolWeight> (2,997)
449.49898

>  <Cat> (2,997)
S8760

>  <Name> (2,997)
Iberdomide(CC220)

>  <Synonyms> (2,997)
N/A

>  <Target> (2,997)
Immunology & Inflamm

>  <Form> (2,997)
free base

>  <CAS> (2,997)
1323403-33-3

>  <URL> (2,997)
http://www.selleck.cn/products/iberdomide.html

$$$$

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1890169-95-5

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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6746    0.0118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 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 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,003)
5226

>  <Formula> (3,003)
C31H39Cl2N5

>  <MolWeight> (3,003)
552.58086

>  <Cat> (3,003)
S8808

>  <Name> (3,003)
DC661

>  <Synonyms> (3,003)
N/A

>  <Target> (3,003)
Autophagy

>  <Form> (3,003)
free base

>  <CAS> (3,003)
1872387-43-3

>  <URL> (3,003)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/04212015112D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    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
    1.2124   11.2000    0.0000 C   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
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    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    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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    2.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    5.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    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
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  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
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  9 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,004)
5227

>  <Formula> (3,004)
C27H24F3N5O2

>  <MolWeight> (3,004)
507.5069696

>  <Cat> (3,004)
S8810

>  <Name> (3,004)
SPHINX31

>  <Synonyms> (3,004)
N/A

>  <Target> (3,004)
Serine/threonin kina

>  <Form> (3,004)
free base

>  <CAS> (3,004)
1818389-84-2

>  <URL> (3,004)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/04212015112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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  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    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
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,005)
5241

>  <Formula> (3,005)
C7H16N4O2

>  <MolWeight> (3,005)
188.22754

>  <Cat> (3,005)
S6109

>  <Name> (3,005)
H-HoArg-OH

>  <Synonyms> (3,005)
L-homoarginine

>  <Target> (3,005)
Hydroxylase

>  <Form> (3,005)
free base

>  <CAS> (3,005)
156-86-5

>  <URL> (3,005)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/04212015112D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.0000    0.0000 K   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
  2  4  1  0  0  0  0
  2  5  2  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
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,006)
5255

>  <Formula> (3,006)
C5H7KO4

>  <MolWeight> (3,006)
170.20498

>  <Cat> (3,006)
S6222

>  <Name> (3,006)
Ethyl potassium malonate

>  <Synonyms> (3,006)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (3,006)
Others

>  <Form> (3,006)
free base

>  <CAS> (3,006)
6148-64-7

>  <URL> (3,006)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/04212015112D

 27 30  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
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  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
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    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
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,007)
5270

>  <Formula> (3,007)
C21H19ClNO4+

>  <MolWeight> (3,007)
384.83286

>  <Cat> (3,007)
S1292

>  <Name> (3,007)
Chelerythrine Chloride

>  <Synonyms> (3,007)
N/A

>  <Target> (3,007)
PKC

>  <Form> (3,007)
Chloride

>  <CAS> (3,007)
3895-92-9

>  <URL> (3,007)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,008)
5272

>  <Formula> (3,008)
C16H24N2O4

>  <MolWeight> (3,008)
308.37276

>  <Cat> (3,008)
S1591

>  <Name> (3,008)
Bestatin

>  <Synonyms> (3,008)
Ubenimex

>  <Target> (3,008)
Immunology & Inflamm

>  <Form> (3,008)
Free Base

>  <CAS> (3,008)
58970-76-6

>  <URL> (3,008)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/04212015112D

101103  0  0  0  0  0  0  0  0999 V2000
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    9.6883   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1132   13.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3256   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.8211    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4584    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4179    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4179    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    2.2246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8169    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2469    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3628    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4849    0.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5585    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   16.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709   16.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   12.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8791   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   13.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0915   12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.1494    0.0000 Zn  0  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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
 18 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
 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  2  0  0  0  0
  1 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
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 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  1  0  0  0
  9 40  1  1  0  0  0
 13 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 46 48  1  0  0  0  0
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 41 50  1  0  0  0  0
 49 51  1  0  0  0  0
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 98100  1  0  0  0  0
M  END
>  <Mol_ID> (3,009)
5273

>  <Formula> (3,009)
C66H101N17O16SZn

>  <MolWeight> (3,009)
1486.06744

>  <Cat> (3,009)
S1791

>  <Name> (3,009)
Bacitracin Zinc

>  <Synonyms> (3,009)
N/A

>  <Target> (3,009)
Anti-infection

>  <Form> (3,009)
Free Base

>  <CAS> (3,009)
1405-89-6

>  <URL> (3,009)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/04212015112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,010)
5276

>  <Formula> (3,010)
C22H26O4

>  <MolWeight> (3,010)
354.43944

>  <Cat> (3,010)
S2072

>  <Name> (3,010)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (3,010)
N/A

>  <Target> (3,010)
Others

>  <Form> (3,010)
Free Base

>  <CAS> (3,010)
112665-43-7

>  <URL> (3,010)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,011)
5277

>  <Formula> (3,011)
C26H31Cl2N7O3

>  <MolWeight> (3,011)
560.47544

>  <Cat> (3,011)
S2183

>  <Name> (3,011)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (3,011)
N/A

>  <Target> (3,011)
FGFR

>  <Form> (3,011)
Free Base

>  <CAS> (3,011)
872511-34-7

>  <URL> (3,011)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/04212015112D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,012)
5278

>  <Formula> (3,012)
C18H21F2N7O

>  <MolWeight> (3,012)
389.4024464

>  <Cat> (3,012)
S8804

>  <Name> (3,012)
PF-06700841

>  <Synonyms> (3,012)
PF-841

>  <Target> (3,012)
JAK

>  <Form> (3,012)
Free Base

>  <CAS> (3,012)
1883299-62-4

>  <URL> (3,012)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,013)
5279

>  <Formula> (3,013)
C30H35N7O2

>  <MolWeight> (3,013)
525.6446

>  <Cat> (3,013)
S8817

>  <Name> (3,013)
HS-10296

>  <Synonyms> (3,013)
N/A

>  <Target> (3,013)
EGFR

>  <Form> (3,013)
Free Base

>  <CAS> (3,013)
1899921-05-1

>  <URL> (3,013)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/04212015112D

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c-RET

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1627856-64-7

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N/A

>  <Target> (3,015)
Lipase

>  <Form> (3,015)
Free Base

>  <CAS> (3,015)
1446817-84-0

>  <URL> (3,015)
http://www.selleck.cn/products/abx-1431.html

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CDK

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>  <CAS> (3,016)
1609522-33-9

>  <URL> (3,016)
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1433286-70-4

>  <URL> (3,017)
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 32 36  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.7000    0.0000 C   0  0  1  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  2  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
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933    7.1974    0.0000 C   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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  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 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (3,018)
5289

>  <Formula> (3,018)
C26H33NO2

>  <MolWeight> (3,018)
391.54572

>  <Cat> (3,018)
S2246

>  <Name> (3,018)
Abiraterone Acetate

>  <Synonyms> (3,018)
CB7630

>  <Target> (3,018)
P450 (e.g. CYP17)

>  <Form> (3,018)
Acetate

>  <CAS> (3,018)
154229-18-2

>  <URL> (3,018)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/04212015112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,019)
5290

>  <Formula> (3,019)
C19H17N3O

>  <MolWeight> (3,019)
303.35778

>  <Cat> (3,019)
S2382

>  <Name> (3,019)
Evodiamine

>  <Synonyms> (3,019)
Isoevodiamine

>  <Target> (3,019)
NF-¦ÊB

>  <Form> (3,019)
Free Base

>  <CAS> (3,019)
518-17-2

>  <URL> (3,019)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    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
  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 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,020)
5291

>  <Formula> (3,020)
C15H8O6

>  <MolWeight> (3,020)
284.22042

>  <Cat> (3,020)
S2400

>  <Name> (3,020)
Rheic Acid

>  <Synonyms> (3,020)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (3,020)
Immunology & Inflamm

>  <Form> (3,020)
Free Base

>  <CAS> (3,020)
478-43-3

>  <URL> (3,020)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/04212015112D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    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
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   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
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    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 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
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 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  1  0  0  0  0
 21 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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,021)
5292

>  <Formula> (3,021)
C38H42N2O6

>  <MolWeight> (3,021)
622.74988

>  <Cat> (3,021)
S2403

>  <Name> (3,021)
Tetrandrine

>  <Synonyms> (3,021)
Fanchinine

>  <Target> (3,021)
Calcium Channel

>  <Form> (3,021)
Free Base

>  <CAS> (3,021)
518-34-3

>  <URL> (3,021)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/04212015112D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,022)
5294

>  <Formula> (3,022)
C27H27N7O2S

>  <MolWeight> (3,022)
513.61398

>  <Cat> (3,022)
S2684

>  <Name> (3,022)
CX-5461

>  <Synonyms> (3,022)
N/A

>  <Target> (3,022)
DNA/RNA Synthesis

>  <Form> (3,022)
Free Base

>  <CAS> (3,022)
1138549-36-6

>  <URL> (3,022)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/04212015112D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,023)
5295

>  <Formula> (3,023)
C23H21N5O3

>  <MolWeight> (3,023)
415.44454

>  <Cat> (3,023)
S2780

>  <Name> (3,023)
I-BET151 (GSK1210151A)

>  <Synonyms> (3,023)
N/A

>  <Target> (3,023)
Epigenetic Reader Do

>  <Form> (3,023)
Free Base

>  <CAS> (3,023)
1300031-49-5

>  <URL> (3,023)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,024)
5296

>  <Formula> (3,024)
C24H29N3O2

>  <MolWeight> (3,024)
391.50596

>  <Cat> (3,024)
S2799

>  <Name> (3,024)
Daporinad (FK866, APO866)

>  <Synonyms> (3,024)
N/A

>  <Target> (3,024)
Transferase

>  <Form> (3,024)
Free Base

>  <CAS> (3,024)
658084-64-1

>  <URL> (3,024)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,025)
5297

>  <Formula> (3,025)
C13H8Cl2N2O4

>  <MolWeight> (3,025)
327.11962

>  <Cat> (3,025)
S3030

>  <Name> (3,025)
Niclosamide

>  <Synonyms> (3,025)
Niclocide

>  <Target> (3,025)
STAT

>  <Form> (3,025)
Free Base

>  <CAS> (3,025)
50-65-7

>  <URL> (3,025)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04212015112D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,026)
5298

>  <Formula> (3,026)
C9H11NO5

>  <MolWeight> (3,026)
213.18734

>  <Cat> (3,026)
S3041

>  <Name> (3,026)
Droxidopa

>  <Synonyms> (3,026)
L-DOPS

>  <Target> (3,026)
Adrenergic Receptor

>  <Form> (3,026)
Free Base

>  <CAS> (3,026)
23651-95-8

>  <URL> (3,026)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/04212015112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    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
    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
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681    3.2715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 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 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,027)
5299

>  <Formula> (3,027)
C17H20ClN3

>  <MolWeight> (3,027)
301.8138

>  <Cat> (3,027)
S4199

>  <Name> (3,027)
Antazoline HCl

>  <Synonyms> (3,027)
Phenazocine HCl

>  <Target> (3,027)
Histamine Receptor

>  <Form> (3,027)
HCl

>  <CAS> (3,027)
2508-72-7

>  <URL> (3,027)
http://www.selleck.cn/products/antazoline-hcl.html

$$$$

csChFnd80/04212015112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160    3.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,028)
5301

>  <Formula> (3,028)
C20H18F2N3NaO5

>  <MolWeight> (3,028)
441.3605964

>  <Cat> (3,028)
S4642

>  <Name> (3,028)
Dolutegravir Sodium

>  <Synonyms> (3,028)
GSK-1349572A

>  <Target> (3,028)
Integrase

>  <Form> (3,028)
Sodium

>  <CAS> (3,028)
1051375-19-9

>  <URL> (3,028)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/04212015112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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 S   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,029)
5303

>  <Formula> (3,029)
C4H6O4S2

>  <MolWeight> (3,029)
182.21804

>  <Cat> (3,029)
S4692

>  <Name> (3,029)
Succimer

>  <Synonyms> (3,029)
DMSA, meso-2,3-dimercaptosuccinic acid

>  <Target> (3,029)
Others

>  <Form> (3,029)
Free Base

>  <CAS> (3,029)
304-55-2

>  <URL> (3,029)
http://www.selleck.cn/products/succimer.html

$$$$

csChFnd80/04212015112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.0000    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
    0.0000    2.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    3.8104    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,030)
5306

>  <Formula> (3,030)
C7H9ClN2

>  <MolWeight> (3,030)
156.61276

>  <Cat> (3,030)
S4956

>  <Name> (3,030)
Benzamidine HCl

>  <Synonyms> (3,030)
N/A

>  <Target> (3,030)
Serine/threonin kina

>  <Form> (3,030)
HCl

>  <CAS> (3,030)
1670-14-0

>  <URL> (3,030)
http://www.selleck.cn/products/benzamidine-hcl.html

$$$$

csChFnd80/04212015112D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   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    5.6000    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   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
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    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  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  2  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
 10 15  1  0  0  0  0
 11 15  2  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
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,031)
5307

>  <Formula> (3,031)
C28H34Cl2F2N2O

>  <MolWeight> (3,031)
523.4851664

>  <Cat> (3,031)
S5796

>  <Name> (3,031)
Vanoxerine dihydrochloride

>  <Synonyms> (3,031)
GBR-12909

>  <Target> (3,031)
Dopamine Receptor

>  <Form> (3,031)
dihydrochloride

>  <CAS> (3,031)
67469-78-7

>  <URL> (3,031)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/04212015112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4236    1.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,032)
5312

>  <Formula> (3,032)
C19H22ClN5O

>  <MolWeight> (3,032)
371.86388

>  <Cat> (3,032)
S5857

>  <Name> (3,032)
Trazodone

>  <Synonyms> (3,032)
AF-1161

>  <Target> (3,032)
5-HT Receptor

>  <Form> (3,032)
Free Base

>  <CAS> (3,032)
19794-93-5

>  <URL> (3,032)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
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 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,033)
5315

>  <Formula> (3,033)
C18H21N3O2S

>  <MolWeight> (3,033)
343.44324

>  <Cat> (3,033)
S5885

>  <Name> (3,033)
Rabeprazole Related Compound E

>  <Synonyms> (3,033)
Rabeprazole thioether

>  <Target> (3,033)
Others

>  <Form> (3,033)
Free Base

>  <CAS> (3,033)
117977-21-6

>  <URL> (3,033)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/04212015112D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,034)
5316

>  <Formula> (3,034)
C13H22N2O6S

>  <MolWeight> (3,034)
334.38858

>  <Cat> (3,034)
S5886

>  <Name> (3,034)
Hodostin

>  <Synonyms> (3,034)
N/A

>  <Target> (3,034)
AChR

>  <Form> (3,034)
Free Base

>  <CAS> (3,034)
51-60-5

>  <URL> (3,034)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,035)
5318

>  <Formula> (3,035)
C16H20N4O2

>  <MolWeight> (3,035)
300.3556

>  <Cat> (3,035)
S5932

>  <Name> (3,035)
BIA 10-2474

>  <Synonyms> (3,035)
N/A

>  <Target> (3,035)
FAAH

>  <Form> (3,035)
Free Base

>  <CAS> (3,035)
1233855-46-3

>  <URL> (3,035)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/04212015112D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,036)
5320

>  <Formula> (3,036)
C24H28N2O5

>  <MolWeight> (3,036)
424.48952

>  <Cat> (3,036)
S5938

>  <Name> (3,036)
Benazepril

>  <Synonyms> (3,036)
N/A

>  <Target> (3,036)
Others

>  <Form> (3,036)
Free Base

>  <CAS> (3,036)
86541-75-5

>  <URL> (3,036)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/04212015112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,037)
5322

>  <Formula> (3,037)
C21H25ClN2O3

>  <MolWeight> (3,037)
388.8878

>  <Cat> (3,037)
S5940

>  <Name> (3,037)
Bepotastine

>  <Synonyms> (3,037)
N/A

>  <Target> (3,037)
Histamine Receptor

>  <Form> (3,037)
Free Base

>  <CAS> (3,037)
125602-71-3

>  <URL> (3,037)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/04212015112D

 10 10  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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    0.7000    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
    0.0000    0.7000    0.0000 C   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
    0.0000    4.9000    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
5332

>  <Formula> (3,038)
C7H7NO2

>  <MolWeight> (3,038)
137.13598

>  <Cat> (3,038)
S6404

>  <Name> (3,038)
Salicylamide

>  <Synonyms> (3,038)
o-hydroxybenzamide

>  <Target> (3,038)
Immunology & Inflamm

>  <Form> (3,038)
Free Base

>  <CAS> (3,038)
65-45-2

>  <URL> (3,038)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/04212015112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,039)
5337

>  <Formula> (3,039)
C19H20ClN3

>  <MolWeight> (3,039)
325.8352

>  <Cat> (3,039)
S6410

>  <Name> (3,039)
Clemizole

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
Histamine Receptor

>  <Form> (3,039)
Free Base

>  <CAS> (3,039)
442-52-4

>  <URL> (3,039)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    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
  4  8  2  0  0  0  0
  5  8  1  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  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 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,040)
5338

>  <Formula> (3,040)
C9H14N4O3

>  <MolWeight> (3,040)
226.23246

>  <Cat> (3,040)
S6411

>  <Name> (3,040)
Nimorazole

>  <Synonyms> (3,040)
N/A

>  <Target> (3,040)
Anti-infection

>  <Form> (3,040)
Free Base

>  <CAS> (3,040)
6506-37-2

>  <URL> (3,040)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/04212015112D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
    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
   10.9119    5.6000    0.0000 N   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
   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    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
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    3.6373    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  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
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  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
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  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
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,041)
5339

>  <Formula> (3,041)
C32H36N2O3

>  <MolWeight> (3,041)
496.63984

>  <Cat> (3,041)
S6413

>  <Name> (3,041)
fexaramine

>  <Synonyms> (3,041)
N/A

>  <Target> (3,041)
FXR

>  <Form> (3,041)
Free Base

>  <CAS> (3,041)
574013-66-4

>  <URL> (3,041)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/04212015112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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5340

>  <Formula> (3,042)
C23H26N6O2

>  <MolWeight> (3,042)
418.49154

>  <Cat> (3,042)
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>  <Name> (3,042)
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>  <Synonyms> (3,042)
STA-5326

>  <Target> (3,042)
PI3K

>  <Form> (3,042)
Free Base

>  <CAS> (3,042)
541550-19-0

>  <URL> (3,042)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/04212015112D

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>  <Name> (3,043)
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>  <Synonyms> (3,043)
TTP488

>  <Target> (3,043)
Others

>  <Form> (3,043)
Free Base

>  <CAS> (3,043)
603148-36-3

>  <URL> (3,043)
http://www.selleck.cn/products/azeliragon.html

$$$$

csChFnd80/04212015112D

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5342

>  <Formula> (3,044)
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>  <MolWeight> (3,044)
565.6803432

>  <Cat> (3,044)
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>  <Name> (3,044)
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>  <Synonyms> (3,044)
N/A

>  <Target> (3,044)
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>  <Form> (3,044)
Free Base

>  <CAS> (3,044)
1094873-14-9

>  <URL> (3,044)
http://www.selleck.cn/products/.html

$$$$

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>  <Formula> (3,045)
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>  <MolWeight> (3,045)
344.4097

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M  END
>  <Mol_ID> (3,050)
5358

>  <Formula> (3,050)
C25H36N6O4S

>  <MolWeight> (3,050)
516.65614

>  <Cat> (3,050)
S6433

>  <Name> (3,050)
Udenafil

>  <Synonyms> (3,050)
N/A

>  <Target> (3,050)
PDE

>  <Form> (3,050)
Free Base

>  <CAS> (3,050)
268203-93-6

>  <URL> (3,050)
http://www.selleck.cn/products/udenafil.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,051)
5359

>  <Formula> (3,051)
C20H22N2S

>  <MolWeight> (3,051)
322.46708

>  <Cat> (3,051)
S6435

>  <Name> (3,051)
Mequitazine

>  <Synonyms> (3,051)
LM-209

>  <Target> (3,051)
Histamine Receptor

>  <Form> (3,051)
Free Base

>  <CAS> (3,051)
29216-28-2

>  <URL> (3,051)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/04212015112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,052)
5361

>  <Formula> (3,052)
C17H19N3O2S

>  <MolWeight> (3,052)
329.41666

>  <Cat> (3,052)
S6438

>  <Name> (3,052)
Ufiprazole

>  <Synonyms> (3,052)
Omeprazole sulfide

>  <Target> (3,052)
Others

>  <Form> (3,052)
Free Base

>  <CAS> (3,052)
73590-85-9

>  <URL> (3,052)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/04212015112D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,053)
5366

>  <Formula> (3,053)
C18H12CrN3O6

>  <MolWeight> (3,053)
418.30048

>  <Cat> (3,053)
S6443

>  <Name> (3,053)
Chromium picolinate

>  <Synonyms> (3,053)
N/A

>  <Target> (3,053)
Others

>  <Form> (3,053)
Free Base

>  <CAS> (3,053)
14639-25-9

>  <URL> (3,053)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,054)
5369

>  <Formula> (3,054)
C18H22N2O2

>  <MolWeight> (3,054)
298.37948

>  <Cat> (3,054)
S6447

>  <Name> (3,054)
Carazolol

>  <Synonyms> (3,054)
N/A

>  <Target> (3,054)
Adrenergic Receptor

>  <Form> (3,054)
Free Base

>  <CAS> (3,054)
57775-29-8

>  <URL> (3,054)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/04212015112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,055)
5372

>  <Formula> (3,055)
C17H18F2N2O

>  <MolWeight> (3,055)
304.3344264

>  <Cat> (3,055)
S2132

>  <Name> (3,055)
SR4370

>  <Synonyms> (3,055)
N/A

>  <Target> (3,055)
HDAC

>  <Form> (3,055)
Free Base

>  <CAS> (3,055)
1816294-67-3

>  <URL> (3,055)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,056)
5374

>  <Formula> (3,056)
C23H32N6O6S2

>  <MolWeight> (3,056)
552.66678

>  <Cat> (3,056)
S6452

>  <Name> (3,056)
Delavirdine (mesylate)

>  <Synonyms> (3,056)
N/A

>  <Target> (3,056)
Reverse Transcriptas

>  <Form> (3,056)
mesylate

>  <CAS> (3,056)
147221-93-0

>  <URL> (3,056)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,057)
5375

>  <Formula> (3,057)
C19H18O9

>  <MolWeight> (3,057)
390.34082

>  <Cat> (3,057)
S6453

>  <Name> (3,057)
Bicyclol 

>  <Synonyms> (3,057)
SY-801

>  <Target> (3,057)
Others

>  <Form> (3,057)
Free Base

>  <CAS> (3,057)
118159-48-1

>  <URL> (3,057)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/04212015112D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,058)
5377

>  <Formula> (3,058)
C24H30ClN3O7

>  <MolWeight> (3,058)
507.9639

>  <Cat> (3,058)
S6455

>  <Name> (3,058)
Clebopride (malate)

>  <Synonyms> (3,058)
N/A

>  <Target> (3,058)
Dopamine Receptor

>  <Form> (3,058)
malate

>  <CAS> (3,058)
57645-91-7

>  <URL> (3,058)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/04212015112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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C19H19FO4

>  <MolWeight> (3,059)
330.3501632

>  <Cat> (3,059)
S6457

>  <Name> (3,059)
Flurbiprofen Axetil

>  <Synonyms> (3,059)
N/A

>  <Target> (3,059)
COX

>  <Form> (3,059)
Free Base

>  <CAS> (3,059)
91503-79-6

>  <URL> (3,059)
http://www.selleck.cn/products/flurbiprofen-axetil.html

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csChFnd80/04212015112D

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5383

>  <Formula> (3,060)
C12H15N3O5S

>  <MolWeight> (3,060)
313.3296

>  <Cat> (3,060)
S6462

>  <Name> (3,060)
Amezinium (methylsulfate)

>  <Synonyms> (3,060)
N/A

>  <Target> (3,060)
MAO

>  <Form> (3,060)
methylsulfate

>  <CAS> (3,060)
30578-37-1

>  <URL> (3,060)
http://www.selleck.cn/products/amezinium.html

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csChFnd80/04212015112D

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>  <Mol_ID> (3,061)
5385

>  <Formula> (3,061)
C14H7Cl2NO3

>  <MolWeight> (3,061)
308.11628

>  <Cat> (3,061)
S6465

>  <Name> (3,061)
Tafamidis

>  <Synonyms> (3,061)
N/A

>  <Target> (3,061)
Others

>  <Form> (3,061)
Free Base

>  <CAS> (3,061)
594839-88-0

>  <URL> (3,061)
http://www.selleck.cn/products/tafamidis.html

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csChFnd80/04212015112D

 33 35  0  0  0  0  0  0  0  0999 V2000
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5387

>  <Formula> (3,062)
C24H34N2O5

>  <MolWeight> (3,062)
430.53716

>  <Cat> (3,062)
S6468

>  <Name> (3,062)
Trandolapril

>  <Synonyms> (3,062)
N/A

>  <Target> (3,062)
RAAS

>  <Form> (3,062)
Free Base

>  <CAS> (3,062)
87679-37-6

>  <URL> (3,062)
http://www.selleck.cn/products/trandolapril.html

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csChFnd80/04212015112D

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5388

>  <Formula> (3,063)
C16H22N4O

>  <MolWeight> (3,063)
286.37208

>  <Cat> (3,063)
S6469

>  <Name> (3,063)
Thonzylamine

>  <Synonyms> (3,063)
Neohetramine

>  <Target> (3,063)
Histamine Receptor

>  <Form> (3,063)
Free Base

>  <CAS> (3,063)
91-85-0

>  <URL> (3,063)
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M  END
>  <Mol_ID> (3,064)
5390

>  <Formula> (3,064)
C20H24N2OS

>  <MolWeight> (3,064)
340.48236

>  <Cat> (3,064)
S6471

>  <Name> (3,064)
Lucanthone

>  <Synonyms> (3,064)
N/A

>  <Target> (3,064)
Autophagy

>  <Form> (3,064)
Free Base

>  <CAS> (3,064)
479-50-5

>  <URL> (3,064)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,065)
5392

>  <Formula> (3,065)
C26H41Br2NO4

>  <MolWeight> (3,065)
591.41604

>  <Cat> (3,065)
S6473

>  <Name> (3,065)
Pinaverium bromide

>  <Synonyms> (3,065)
icosapentaenoic acid

>  <Target> (3,065)
Calcium Channel

>  <Form> (3,065)
bromide

>  <CAS> (3,065)
53251-94-8

>  <URL> (3,065)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,066)
5402

>  <Formula> (3,066)
C31H39N7O2

>  <MolWeight> (3,066)
541.68706

>  <Cat> (3,066)
S7164

>  <Name> (3,066)
GSK343

>  <Synonyms> (3,066)
N/A

>  <Target> (3,066)
Histone Methyltransf

>  <Form> (3,066)
Free Base

>  <CAS> (3,066)
1346704-33-3

>  <URL> (3,066)
http://www.selleck.cn/products/gsk343.html

$$$$

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5403

>  <Formula> (3,067)
C31H32BrNO4S2

>  <MolWeight> (3,067)
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>  <Cat> (3,067)
S7934

>  <Name> (3,067)
SR9243

>  <Synonyms> (3,067)
N/A

>  <Target> (3,067)
Liver X Receptor

>  <Form> (3,067)
Free Base

>  <CAS> (3,067)
1613028-81-1

>  <URL> (3,067)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/04212015112D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 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  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,068)
5404

>  <Formula> (3,068)
C29H39ClN7O2P

>  <MolWeight> (3,068)
584.092421

>  <Cat> (3,068)
S8229

>  <Name> (3,068)
Brigatinib (AP26113)

>  <Synonyms> (3,068)
N/A

>  <Target> (3,068)
ALK

>  <Form> (3,068)
Free Base

>  <CAS> (3,068)
1197953-54-0

>  <URL> (3,068)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  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
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  7 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,069)
5405

>  <Formula> (3,069)
C19H18N4O3

>  <MolWeight> (3,069)
350.37122

>  <Cat> (3,069)
S8684

>  <Name> (3,069)
Selective JAK3 inhibitor 1

>  <Synonyms> (3,069)
N/A

>  <Target> (3,069)
JAK

>  <Form> (3,069)
Free Base

>  <CAS> (3,069)
1443235-95-7

>  <URL> (3,069)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/04212015112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0330    0.0000    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
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 14  9  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22  7  2  0  0  0  0
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 23 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (3,070)
5406

>  <Formula> (3,070)
C23H20FN7O

>  <MolWeight> (3,070)
429.4496032

>  <Cat> (3,070)
S8693

>  <Name> (3,070)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (3,070)
N/A

>  <Target> (3,070)
PI3K

>  <Form> (3,070)
Free Base

>  <CAS> (3,070)
2088525-31-7

>  <URL> (3,070)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/04212015112D

 50 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,075)
5411

>  <Formula> (3,075)
C19H28Cl2N4O2

>  <MolWeight> (3,075)
415.35722

>  <Cat> (3,075)
S8769

>  <Name> (3,075)
Tinostamustine(EDO-S101)

>  <Synonyms> (3,075)
N/A

>  <Target> (3,075)
HDAC

>  <Form> (3,075)
Free Base

>  <CAS> (3,075)
1236199-60-2

>  <URL> (3,075)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,076)
5412

>  <Formula> (3,076)
C32H31N3O5S

>  <MolWeight> (3,076)
569.67064

>  <Cat> (3,076)
S8788

>  <Name> (3,076)
CH7057288

>  <Synonyms> (3,076)
N/A

>  <Target> (3,076)
Trk receptor

>  <Form> (3,076)
Free Base

>  <CAS> (3,076)
2095616-82-1

>  <URL> (3,076)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,077)
5413

>  <Formula> (3,077)
C27H29N5O3

>  <MolWeight> (3,077)
471.55086

>  <Cat> (3,077)
S8791

>  <Name> (3,077)
Zanubrutinib (BGB-3111)

>  <Synonyms> (3,077)
N/A

>  <Target> (3,077)
BTK

>  <Form> (3,077)
Free Base

>  <CAS> (3,077)
1691249-45-2

>  <URL> (3,077)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,078)
5414

>  <Formula> (3,078)
C25H37N5O2S

>  <MolWeight> (3,078)
471.65858

>  <Cat> (3,078)
S8792

>  <Name> (3,078)
UAMC-3203

>  <Synonyms> (3,078)
N/A

>  <Target> (3,078)
Ferroptosis

>  <Form> (3,078)
Free Base

>  <CAS> (3,078)
2271358-64-4

>  <URL> (3,078)
http://www.selleck.cn/products/uamc-3203.html

$$$$

csChFnd80/04212015112D

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    0.0000   11.5444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9144    2.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1934    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3397    4.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4880    3.7736    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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 14 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  2  0  0  0  0
 21 17  1  0  0  0  0
 20 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
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,079)
5415

>  <Formula> (3,079)
C22H16F4N4OS

>  <MolWeight> (3,079)
460.4472528

>  <Cat> (3,079)
S8793

>  <Name> (3,079)
ULK-101

>  <Synonyms> (3,079)
N/A

>  <Target> (3,079)
Autophagy

>  <Form> (3,079)
Free Base

>  <CAS> (3,079)
no cas

>  <URL> (3,079)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (3,080)
6669

>  <Formula> (3,080)
C14H14ClFN8

>  <MolWeight> (3,080)
348.7659632

>  <Cat> (3,080)
S2162

>  <Name> (3,080)
AZD1480

>  <Synonyms> (3,080)
N/A

>  <Target> (3,080)
JAK

>  <Form> (3,080)
free base

>  <CAS> (3,080)
935666-88-9

>  <URL> (3,080)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.9775    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0251    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9739    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  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  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
 15 17  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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,081)
6673

>  <Formula> (3,081)
C17H26ClNO3

>  <MolWeight> (3,081)
327.84624

>  <Cat> (3,081)
S5921

>  <Name> (3,081)
Cyclopentolate Hydrochloride

>  <Synonyms> (3,081)
N/A

>  <Target> (3,081)
AChR

>  <Form> (3,081)
Hydrochloride

>  <CAS> (3,081)
5870-29-1

>  <URL> (3,081)
http://www.selleck.cn/products/cyclopentolate-hydrochloride.html

$$$$

csChFnd80/04212015112D

 41 46  0  0  0  0  0  0  0  0999 V2000
    4.8460    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4793    6.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    5.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6919    4.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    5.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8069    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5749   11.6591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9 14  1  0  0  0  0
 15  7  1  6  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 17 25  1  0  0  0  0
 20 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 21 29  1  0  0  0  0
  6 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 10 38  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
  8 41  1  1  0  0  0
M  END
>  <Mol_ID> (3,082)
6674

>  <Formula> (3,082)
C27H23F2N3O7S

>  <MolWeight> (3,082)
571.5492264

>  <Cat> (3,082)
S5952

>  <Name> (3,082)
Baloxavir marboxil

>  <Synonyms> (3,082)
N/A

>  <Target> (3,082)
Anti-infection

>  <Form> (3,082)
free base

>  <CAS> (3,082)
1985606-14-1

>  <URL> (3,082)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/04212015112D

 37 41  0  0  0  0  0  0  0  0999 V2000
   21.4061    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9275    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5489    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6490    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5062    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8275    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2276    4.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3702    2.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490    5.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8487    6.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4699    6.4340    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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 20 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 36 34  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,083)
6675

>  <Formula> (3,083)
C26H21F3N4O4

>  <MolWeight> (3,083)
510.4645496

>  <Cat> (3,083)
S6412

>  <Name> (3,083)
Altiratinib

>  <Synonyms> (3,083)
DCC-2701

>  <Target> (3,083)
Trk receptor

>  <Form> (3,083)
free base

>  <CAS> (3,083)
1345847-93-9

>  <URL> (3,083)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/04212015112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  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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  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,084)
6680

>  <Formula> (3,084)
C12H12O2

>  <MolWeight> (3,084)
188.22248

>  <Cat> (3,084)
S6493

>  <Name> (3,084)
n-Butylidenephthalide

>  <Synonyms> (3,084)
N/A

>  <Target> (3,084)
Others

>  <Form> (3,084)
free base

>  <CAS> (3,084)
551-08-6

>  <URL> (3,084)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    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
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10  1  2  0  0  0  0
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 14 15  1  0  0  0  0
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 15 19  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
 21 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 22  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
M  END
>  <Mol_ID> (3,085)
6683

>  <Formula> (3,085)
C24H38N2O4

>  <MolWeight> (3,085)
418.56952

>  <Cat> (3,085)
S6496

>  <Name> (3,085)
Genz-123346 free base

>  <Synonyms> (3,085)
N/A

>  <Target> (3,085)
Others

>  <Form> (3,085)
free base

>  <CAS> (3,085)
491833-30-8

>  <URL> (3,085)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9031    2.9884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2695    2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  2  0  0  0  0
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  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
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  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,086)
6684

>  <Formula> (3,086)
C13H13NO3S

>  <MolWeight> (3,086)
263.31222

>  <Cat> (3,086)
S6497

>  <Name> (3,086)
SMI-16a

>  <Synonyms> (3,086)
N/A

>  <Target> (3,086)
Pim

>  <Form> (3,086)
free base

>  <CAS> (3,086)
587852-28-6

>  <URL> (3,086)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.8525    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
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 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,087)
6685

>  <Formula> (3,087)
C19H14F3N3O3

>  <MolWeight> (3,087)
389.3279696

>  <Cat> (3,087)
S6498

>  <Name> (3,087)
T56-LIMKi

>  <Synonyms> (3,087)
N/A

>  <Target> (3,087)
Others

>  <Form> (3,087)
free base

>  <CAS> (3,087)
924473-59-6

>  <URL> (3,087)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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518058-84-9

>  <URL> (3,089)
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free base

>  <CAS> (3,090)
362003-83-6

>  <URL> (3,090)
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>  <Synonyms> (3,091)
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>  <CAS> (3,091)
271576-80-8

>  <URL> (3,091)
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 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
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 19 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
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 14 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,092)
6690

>  <Formula> (3,092)
C22H19ClN2O6S

>  <MolWeight> (3,092)
474.91406

>  <Cat> (3,092)
S6503

>  <Name> (3,092)
LX2343

>  <Synonyms> (3,092)
N/A

>  <Target> (3,092)
BACE

>  <Form> (3,092)
free base

>  <CAS> (3,092)
333745-53-2

>  <URL> (3,092)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
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  6 21  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,093)
6691

>  <Formula> (3,093)
C15H14N4O2

>  <MolWeight> (3,093)
282.29726

>  <Cat> (3,093)
S6504

>  <Name> (3,093)
BX517

>  <Synonyms> (3,093)
N/A

>  <Target> (3,093)
PDK

>  <Form> (3,093)
free base

>  <CAS> (3,093)
850717-64-5

>  <URL> (3,093)
http://www.selleck.cn/products/bx517.html

$$$$

csChFnd80/04212015112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   10.9116    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7612    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  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  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  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  6  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 26 28  1  0  0  0  0
  3 25  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,094)
6692

>  <Formula> (3,094)
C25H25Cl2FN6O3

>  <MolWeight> (3,094)
547.4088032

>  <Cat> (3,094)
S6505

>  <Name> (3,094)
X-376

>  <Synonyms> (3,094)
N/A

>  <Target> (3,094)
ALK

>  <Form> (3,094)
free base

>  <CAS> (3,094)
1365267-27-1

>  <URL> (3,094)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/04212015112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  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
    7.2746    2.1000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,095)
6693

>  <Formula> (3,095)
C16H15N3O2

>  <MolWeight> (3,095)
281.3092

>  <Cat> (3,095)
S6506

>  <Name> (3,095)
Compound 401

>  <Synonyms> (3,095)
N/A

>  <Target> (3,095)
DNA-PK

>  <Form> (3,095)
free base

>  <CAS> (3,095)
168425-64-7

>  <URL> (3,095)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/04212015112D

 36 37  0  0  0  0  0  0  0  0999 V2000
   12.7627    1.9478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3627    1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7627    3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    1.9478    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  6 12  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 29 30  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
 19 24  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,096)
6694

>  <Formula> (3,096)
C24H28ClN2O7PS

>  <MolWeight> (3,096)
554.980081

>  <Cat> (3,096)
S6507

>  <Name> (3,096)
KN-92 phosphate

>  <Synonyms> (3,096)
N/A

>  <Target> (3,096)
Others

>  <Form> (3,096)
phosphate

>  <CAS> (3,096)
1135280-28-2

>  <URL> (3,096)
http://www.selleck.cn/products/kn-92-phosphate.html

$$$$

csChFnd80/04212015112D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (3,097)
6695

>  <Formula> (3,097)
C24H26N4O3S

>  <MolWeight> (3,097)
450.55324

>  <Cat> (3,097)
S6508

>  <Name> (3,097)
Mitapivat

>  <Synonyms> (3,097)
AG-348

>  <Target> (3,097)
PKM

>  <Form> (3,097)
free base

>  <CAS> (3,097)
1260075-17-9

>  <URL> (3,097)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/04212015112D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,098)
6697

>  <Formula> (3,098)
C14H19Cl2N3O2S

>  <MolWeight> (3,098)
364.29056

>  <Cat> (3,098)
S6510

>  <Name> (3,098)
Iso-H7 dihydrochloride

>  <Synonyms> (3,098)
N/A

>  <Target> (3,098)
Phosphorylase

>  <Form> (3,098)
dihydrochloride

>  <CAS> (3,098)
140663-38-3

>  <URL> (3,098)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/04212015112D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,099)
6698

>  <Formula> (3,099)
C13H19NO2

>  <MolWeight> (3,099)
221.29546

>  <Cat> (3,099)
S6511

>  <Name> (3,099)
RIPA-56

>  <Synonyms> (3,099)
N/A

>  <Target> (3,099)
TNF-alpha

>  <Form> (3,099)
free base

>  <CAS> (3,099)
1956370-21-0

>  <URL> (3,099)
http://www.selleck.cn/products/ripa-56.html

$$$$

csChFnd80/04212015112D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,100)
6699

>  <Formula> (3,100)
C16H23NO4

>  <MolWeight> (3,100)
293.35812

>  <Cat> (3,100)
S6512

>  <Name> (3,100)
MHP

>  <Synonyms> (3,100)
N/A

>  <Target> (3,100)
S1P Receptor

>  <Form> (3,100)
free base

>  <CAS> (3,100)
1104874-94-3

>  <URL> (3,100)
http://www.selleck.cn/products/defensamide.html

$$$$

csChFnd80/04212015112D

 38 43  0  0  0  0  0  0  0  0999 V2000
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1356962-34-9

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PI3K

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1032754-81-6

>  <URL> (3,102)
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18274-81-2

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Syk

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free base

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575474-82-7

>  <URL> (3,104)
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211555-08-7

>  <URL> (3,105)
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>  <CAS> (3,119)
565460-15-3

>  <URL> (3,119)
http://www.selleck.cn/products/urb602.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,120)
6723

>  <Formula> (3,120)
C22H20N2O3

>  <MolWeight> (3,120)
360.4058

>  <Cat> (3,120)
S6554

>  <Name> (3,120)
ML365

>  <Synonyms> (3,120)
N/A

>  <Target> (3,120)
Potassium Channel

>  <Form> (3,120)
free base

>  <CAS> (3,120)
947914-18-3

>  <URL> (3,120)
http://www.selleck.cn/products/ml365.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,121)
6724

>  <Formula> (3,121)
C11H9Cl2N3O3S

>  <MolWeight> (3,121)
334.17846

>  <Cat> (3,121)
S6555

>  <Name> (3,121)
AZD2098

>  <Synonyms> (3,121)
N/A

>  <Target> (3,121)
CCR

>  <Form> (3,121)
free base

>  <CAS> (3,121)
566203-88-1

>  <URL> (3,121)
http://www.selleck.cn/products/azd2098.html

$$$$

csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,122)
6725

>  <Formula> (3,122)
C21H19N3O4S2

>  <MolWeight> (3,122)
441.52326

>  <Cat> (3,122)
S6557

>  <Name> (3,122)
ML355

>  <Synonyms> (3,122)
N/A

>  <Target> (3,122)
Lipoxygenase

>  <Form> (3,122)
free base

>  <CAS> (3,122)
1532593-30-8

>  <URL> (3,122)
http://www.selleck.cn/products/ml355.html

$$$$

csChFnd80/04212015112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,123)
6726

>  <Formula> (3,123)
C19H21IN2O

>  <MolWeight> (3,123)
420.28731

>  <Cat> (3,123)
S6561

>  <Name> (3,123)
4-IBP

>  <Synonyms> (3,123)
N/A

>  <Target> (3,123)
Others

>  <Form> (3,123)
free base

>  <CAS> (3,123)
155798-08-6

>  <URL> (3,123)
http://www.selleck.cn/products/4-ibp.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,124)
6727

>  <Formula> (3,124)
C15H9ClFN3O2

>  <MolWeight> (3,124)
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>  <Cat> (3,124)
S6562

>  <Name> (3,124)
KKL-35

>  <Synonyms> (3,124)
N/A

>  <Target> (3,124)
Anti-infection

>  <Form> (3,124)
free base

>  <CAS> (3,124)
865285-29-6

>  <URL> (3,124)
http://www.selleck.cn/products/kkl-35.html

$$$$

csChFnd80/04212015112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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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
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  5  9  2  0  0  0  0
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M  END
>  <Mol_ID> (3,125)
6728

>  <Formula> (3,125)
C19H18N4OS

>  <MolWeight> (3,125)
350.43742

>  <Cat> (3,125)
S6565

>  <Name> (3,125)
JK184

>  <Synonyms> (3,125)
N/A

>  <Target> (3,125)
Hedgehog/Smoothened

>  <Form> (3,125)
free base

>  <CAS> (3,125)
315703-52-7

>  <URL> (3,125)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/04212015112D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  8  2  0  0  0  0
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  2 10  1  0  0  0  0
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 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,126)
6729

>  <Formula> (3,126)
C13H16NNaO4S

>  <MolWeight> (3,126)
305.32521

>  <Cat> (3,126)
S6566

>  <Name> (3,126)
NSC23005 Sodium

>  <Synonyms> (3,126)
N/A

>  <Target> (3,126)
Others

>  <Form> (3,126)
Sodium

>  <CAS> (3,126)
1796596-46-7

>  <URL> (3,126)
http://www.selleck.cn/products/nsc23005-sodium.html

$$$$

csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.6332    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
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 10  5  2  0  0  0  0
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  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
 14 28  2  0  0  0  0
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M  END
>  <Mol_ID> (3,127)
6730

>  <Formula> (3,127)
C22H19N3O3

>  <MolWeight> (3,127)
373.40456

>  <Cat> (3,127)
S6567

>  <Name> (3,127)
Src Inhibitor 1

>  <Synonyms> (3,127)
N/A

>  <Target> (3,127)
Src

>  <Form> (3,127)
free base

>  <CAS> (3,127)
179248-59-0

>  <URL> (3,127)
http://www.selleck.cn/products/src-inhibitor-1.html

$$$$

csChFnd80/04212015112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,128)
6732

>  <Formula> (3,128)
C19H20N4O3

>  <MolWeight> (3,128)
352.3871

>  <Cat> (3,128)
S6571

>  <Name> (3,128)
BQR695

>  <Synonyms> (3,128)
NVP-BQR695

>  <Target> (3,128)
PI4K

>  <Form> (3,128)
free base

>  <CAS> (3,128)
1513879-21-4

>  <URL> (3,128)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,129)
6733

>  <Formula> (3,129)
C20H22O6

>  <MolWeight> (3,129)
358.38508

>  <Cat> (3,129)
S6573

>  <Name> (3,129)
MD2-IN-1

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
Others

>  <Form> (3,129)
free base

>  <CAS> (3,129)
111797-22-9

>  <URL> (3,129)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 16 19  1  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (3,130)
6734

>  <Formula> (3,130)
C22H18ClN5O2

>  <MolWeight> (3,130)
419.86362

>  <Cat> (3,130)
S6574

>  <Name> (3,130)
KDU691

>  <Synonyms> (3,130)
N/A

>  <Target> (3,130)
PI4K

>  <Form> (3,130)
free base

>  <CAS> (3,130)
1513879-19-0

>  <URL> (3,130)
http://www.selleck.cn/products/kdu691.html

$$$$

csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (3,131)
6735

>  <Formula> (3,131)
C11H7IN2O4

>  <MolWeight> (3,131)
358.08875

>  <Cat> (3,131)
S6575

>  <Name> (3,131)
C-176 STING inhibitor

>  <Synonyms> (3,131)
N/A

>  <Target> (3,131)
Others

>  <Form> (3,131)
free base

>  <CAS> (3,131)
314054-00-7

>  <URL> (3,131)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/04212015112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,132)
6736

>  <Formula> (3,132)
C13H12FN5

>  <MolWeight> (3,132)
257.2662832

>  <Cat> (3,132)
S6576

>  <Name> (3,132)
BW-A78U

>  <Synonyms> (3,132)
N/A

>  <Target> (3,132)
PDE

>  <Form> (3,132)
free base

>  <CAS> (3,132)
101155-02-6

>  <URL> (3,132)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,133)
6737

>  <Formula> (3,133)
C20H25F3N6O3

>  <MolWeight> (3,133)
454.4461096

>  <Cat> (3,133)
S6577

>  <Name> (3,133)
PKC-theta inhibitor

>  <Synonyms> (3,133)
N/A

>  <Target> (3,133)
PKC

>  <Form> (3,133)
free base

>  <CAS> (3,133)
736048-65-0

>  <URL> (3,133)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,134)
6738

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M  END
>  <Mol_ID> (3,139)
6749

>  <Formula> (3,139)
C14H16ClN3O4S2

>  <MolWeight> (3,139)
389.87754

>  <Cat> (3,139)
S6611

>  <Name> (3,139)
Cyclothiazide

>  <Synonyms> (3,139)
N/A

>  <Target> (3,139)
GABA Receptor

>  <Form> (3,139)
free base

>  <CAS> (3,139)
2259-96-3

>  <URL> (3,139)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,140)
6753

>  <Formula> (3,140)
C18H23ClN4O

>  <MolWeight> (3,140)
346.85442

>  <Cat> (3,140)
S8438

>  <Name> (3,140)
T-3775440 HCl

>  <Synonyms> (3,140)
N/A

>  <Target> (3,140)
Histone Demethylase

>  <Form> (3,140)
HCl

>  <CAS> (3,140)
1422535-52-1

>  <URL> (3,140)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/04212015112D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,141)
6754

>  <Formula> (3,141)
C21H17N9O2S

>  <MolWeight> (3,141)
459.48378

>  <Cat> (3,141)
S8676

>  <Name> (3,141)
Glumetinib

>  <Synonyms> (3,141)
N/A

>  <Target> (3,141)
c-Met

>  <Form> (3,141)
free base

>  <CAS> (3,141)
1642581-63-2

>  <URL> (3,141)
http://www.selleck.cn/products/glumetinib.html

$$$$

csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,142)
6755

>  <Formula> (3,142)
C21H17N3O2S

>  <MolWeight> (3,142)
375.44358

>  <Cat> (3,142)
S8704

>  <Name> (3,142)
iCRT14

>  <Synonyms> (3,142)
N/A

>  <Target> (3,142)
Wnt/beta-catenin

>  <Form> (3,142)
free base

>  <CAS> (3,142)
677331-12-3

>  <URL> (3,142)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/04212015112D

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free base

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2166387-64-8

>  <URL> (3,143)
http://www.selleck.cn/products/bi-3812.html

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>  <Synonyms> (3,144)
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>  <Target> (3,144)
HDAC

>  <Form> (3,144)
free base

>  <CAS> (3,144)
1815580-06-3

>  <URL> (3,144)
http://www.selleck.cn/products/sklb-23bb.html

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>  <Synonyms> (3,145)
N/A

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>  <Form> (3,145)
free base

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2052128-15-9

>  <URL> (3,145)
http://www.selleck.cn/products/h3b-5942.html

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>  <Synonyms> (3,146)
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>  <Target> (3,146)
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>  <CAS> (3,146)
1855871-76-9

>  <URL> (3,146)
http://www.selleck.cn/products/v-9302.html

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2162982-11-6

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M  END
>  <Mol_ID> (3,151)
6767

>  <Formula> (3,151)
C17H17BrF3N7O2S

>  <MolWeight> (3,151)
520.3267896

>  <Cat> (3,151)
S8872

>  <Name> (3,151)
GSK8612

>  <Synonyms> (3,151)
N/A

>  <Target> (3,151)
Serine/threonin kina

>  <Form> (3,151)
free base

>  <CAS> (3,151)
2361659-62-1

>  <URL> (3,151)
http://www.selleck.cn/products/gsk8612.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,152)
6768

>  <Formula> (3,152)
C29H28F4N4O4

>  <MolWeight> (3,152)
572.5506328

>  <Cat> (3,152)
S8873

>  <Name> (3,152)
Letermovir(AIC246)

>  <Synonyms> (3,152)
N/A

>  <Target> (3,152)
Anti-infection

>  <Form> (3,152)
free base

>  <CAS> (3,152)
917389-32-3

>  <URL> (3,152)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/04212015112D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,153)
6769

>  <Formula> (3,153)
C26H34N8O

>  <MolWeight> (3,153)
474.60116

>  <Cat> (3,153)
S8568

>  <Name> (3,153)
G1T38

>  <Synonyms> (3,153)
Lerociclib

>  <Target> (3,153)
CDK

>  <Form> (3,153)
free base

>  <CAS> (3,153)
1628256-23-4

>  <URL> (3,153)
http://www.selleck.cn/products/g1t38.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,154)
6771

>  <Formula> (3,154)
C26H29Cl4FN6O3

>  <MolWeight> (3,154)
634.3572632

>  <Cat> (3,154)
S2934

>  <Name> (3,154)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (3,154)
N/A

>  <Target> (3,154)
ALK

>  <Form> (3,154)
Dihydrochloride

>  <CAS> (3,154)
2137030-98-7

>  <URL> (3,154)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

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csChFnd80/04212015112D

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6773

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C11H12N2O

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188.22578

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S5850

>  <Name> (3,155)
Vasicine

>  <Synonyms> (3,155)
N/A

>  <Target> (3,155)
Others

>  <Form> (3,155)
Free Base

>  <CAS> (3,155)
6159-55-3

>  <URL> (3,155)
http://www.selleck.cn/products/vasicine.html

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csChFnd80/04212015112D

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6774

>  <Formula> (3,156)
C21H24F3N3S

>  <MolWeight> (3,156)
407.4955696

>  <Cat> (3,156)
S5856

>  <Name> (3,156)
Trifluoperazine

>  <Synonyms> (3,156)
NSC-17474, RP-7623, SKF-5019

>  <Target> (3,156)
Dopamine Receptor

>  <Form> (3,156)
Free Base

>  <CAS> (3,156)
117-89-5

>  <URL> (3,156)
http://www.selleck.cn/products/trifluoperazine.html

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csChFnd80/04212015112D

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6777

>  <Formula> (3,157)
C14H11ClN2O4

>  <MolWeight> (3,157)
306.70114

>  <Cat> (3,157)
S6490

>  <Name> (3,157)
Vadadustat

>  <Synonyms> (3,157)
AKB-6548, B-506, PG-1016548

>  <Target> (3,157)
HIF

>  <Form> (3,157)
Free Base

>  <CAS> (3,157)
1000025-07-9

>  <URL> (3,157)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/04212015112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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6778

>  <Formula> (3,158)
C21H16F3N3O3

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415.3652496

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S6526

>  <Name> (3,158)
SKLB 610

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N/A

>  <Target> (3,158)
VEGFR

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Free Base

>  <CAS> (3,158)
1125780-41-7

>  <URL> (3,158)
http://www.selleck.cn/products/sklb610.html

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229476-53-3

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1191911-27-9

>  <URL> (3,161)
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HIV Protease

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226700-81-8

>  <URL> (3,169)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

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CDK

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>  <CAS> (3,170)
1702809-17-3

>  <URL> (3,170)
http://www.selleck.cn/products/thz531.html

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csChFnd80/04212015112D

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6801

>  <Formula> (3,171)
C20H21N5O4

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395.41184

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S6598

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IRAK-1-4 Inhibitor I

>  <Synonyms> (3,171)
N/A

>  <Target> (3,171)
TLR

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
509093-47-4

>  <URL> (3,171)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

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csChFnd80/04212015112D

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6803

>  <Formula> (3,172)
C15H14BrNOS

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336.24676

>  <Cat> (3,172)
S6602

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MAO

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Free Base

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948841-07-4

>  <URL> (3,172)
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36341-25-0

>  <URL> (3,173)
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 15 20  1  0  0  0  0
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  9 23  2  0  0  0  0
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M  END
>  <Mol_ID> (3,174)
6805

>  <Formula> (3,174)
C19H17N7O3

>  <MolWeight> (3,174)
391.38338

>  <Cat> (3,174)
S6616

>  <Name> (3,174)
ETC-159

>  <Synonyms> (3,174)
ETC-1922159

>  <Target> (3,174)
Wnt/beta-catenin

>  <Form> (3,174)
Free Base

>  <CAS> (3,174)
1638250-96-0

>  <URL> (3,174)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/04212015112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 17 21  1  0  0  0  0
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 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,175)
6806

>  <Formula> (3,175)
C16H16N6

>  <MolWeight> (3,175)
292.33844

>  <Cat> (3,175)
S6617

>  <Name> (3,175)
MSX-122

>  <Synonyms> (3,175)
N/A

>  <Target> (3,175)
CXCR

>  <Form> (3,175)
Free Base

>  <CAS> (3,175)
897657-95-3

>  <URL> (3,175)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/04212015112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,176)
6807

>  <Formula> (3,176)
C22H21BrCl2N6O

>  <MolWeight> (3,176)
536.25174

>  <Cat> (3,176)
S6619

>  <Name> (3,176)
ABT 702 dihydrochloride

>  <Synonyms> (3,176)
N/A

>  <Target> (3,176)
Adenosine Receptor

>  <Form> (3,176)
Dihydrochloride

>  <CAS> (3,176)
1188890-28-9

>  <URL> (3,176)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/04212015112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  1  0  0  0
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M  END
>  <Mol_ID> (3,177)
6808

>  <Formula> (3,177)
C19H21ClFN3O4S

>  <MolWeight> (3,177)
441.9041432

>  <Cat> (3,177)
S6620

>  <Name> (3,177)
Danirixin (GSK1325756)

>  <Synonyms> (3,177)
N/A

>  <Target> (3,177)
CXCR

>  <Form> (3,177)
Free Base

>  <CAS> (3,177)
954126-98-8

>  <URL> (3,177)
http://www.selleck.cn/products/danirixin.html

$$$$

csChFnd80/04212015112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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IRE1

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Free Base

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1216665-49-4

>  <URL> (3,179)
http://www.selleck.cn/products/apy29.html

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N/A

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HIV Protease

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Free Base

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701213-36-7

>  <URL> (3,180)
http://www.selleck.cn/products/temsavir-bms-626529.html

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96187-53-0

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M  END
>  <Mol_ID> (3,182)
6816

>  <Formula> (3,182)
C21H15F2N3O3S

>  <MolWeight> (3,182)
427.4239064

>  <Cat> (3,182)
S6629

>  <Name> (3,182)
GNE-617

>  <Synonyms> (3,182)
N/A

>  <Target> (3,182)
NAMPT

>  <Form> (3,182)
Free Base

>  <CAS> (3,182)
1362154-70-8

>  <URL> (3,182)
http://www.selleck.cn/products/gne-617.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,183)
6817

>  <Formula> (3,183)
C25H28ClN3O4

>  <MolWeight> (3,183)
469.96052

>  <Cat> (3,183)
S6631

>  <Name> (3,183)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (3,183)
N/A

>  <Target> (3,183)
Topoisomerase

>  <Form> (3,183)
Hydrochloride

>  <CAS> (3,183)
213819-48-8

>  <URL> (3,183)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,184)
6818

>  <Formula> (3,184)
C27H24N2O5

>  <MolWeight> (3,184)
456.48986

>  <Cat> (3,184)
S6633

>  <Name> (3,184)
AM 095

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
LPA Receptor

>  <Form> (3,184)
Free Base

>  <CAS> (3,184)
1228690-36-5

>  <URL> (3,184)
http://www.selleck.cn/products/am-095.html

$$$$

csChFnd80/04212015112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,185)
6819

>  <Formula> (3,185)
C18H13ClF2N6O

>  <MolWeight> (3,185)
402.7852264

>  <Cat> (3,185)
S6636

>  <Name> (3,185)
Azaindole 1 (TC-S 7001)

>  <Synonyms> (3,185)
N/A

>  <Target> (3,185)
ROCK

>  <Form> (3,185)
Free Base

>  <CAS> (3,185)
867017-68-3

>  <URL> (3,185)
http://www.selleck.cn/products/azaindole-1.html

$$$$

csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
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883031-03-6

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Free Base

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1416799-28-4

>  <URL> (3,187)
http://www.selleck.cn/products/amg-333.html

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N/A

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TNF-alpha

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>  <CAS> (3,188)
303997-35-5

>  <URL> (3,188)
http://www.selleck.cn/products/r-7050.html

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csChFnd80/04212015112D

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>  <URL> (3,189)
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1202402-40-1

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2055397-18-5

>  <URL> (3,192)
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,204)
6843

>  <Formula> (3,204)
C9H7BrFN5O2

>  <MolWeight> (3,204)
316.0865832

>  <Cat> (3,204)
S6728

>  <Name> (3,204)
IDO-IN-1

>  <Synonyms> (3,204)
N/A

>  <Target> (3,204)
IDO/TDO

>  <Form> (3,204)
Free Base

>  <CAS> (3,204)
914638-30-5

>  <URL> (3,204)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/04212015112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0  0  0  0
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  4  6  1  0  0  0  0
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 10  6  1  0  0  0  0
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 30 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,205)
6845

>  <Formula> (3,205)
C22H25ClN6O

>  <MolWeight> (3,205)
424.9265

>  <Cat> (3,205)
S6730

>  <Name> (3,205)
CC-401 Hydrochloride

>  <Synonyms> (3,205)
N/A

>  <Target> (3,205)
JNK

>  <Form> (3,205)
Hydrochloride

>  <CAS> (3,205)
1438391-30-0

>  <URL> (3,205)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,206)
6846

>  <Formula> (3,206)
C20H23ClFNO

>  <MolWeight> (3,206)
347.8541232

>  <Cat> (3,206)
S6731

>  <Name> (3,206)
Eliprodil (SL-820715)

>  <Synonyms> (3,206)
N/A

>  <Target> (3,206)
NMDAR

>  <Form> (3,206)
Free Base

>  <CAS> (3,206)
119431-25-3

>  <URL> (3,206)
http://www.selleck.cn/products/eliprodil.html

$$$$

csChFnd80/04212015112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    9.6780    1.3927    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
 11 12  2  0  0  0  0
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  2 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 17  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,207)
6847

>  <Formula> (3,207)
C18H15NO4

>  <MolWeight> (3,207)
309.316

>  <Cat> (3,207)
S6732

>  <Name> (3,207)
7ACC2

>  <Synonyms> (3,207)
N/A

>  <Target> (3,207)
MCT

>  <Form> (3,207)
Free Base

>  <CAS> (3,207)
1472624-85-3

>  <URL> (3,207)
http://www.selleck.cn/products/7acc2.html

$$$$

csChFnd80/04212015112D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,208)
6848

>  <Formula> (3,208)
C20H25NO6S

>  <MolWeight> (3,208)
407.4806

>  <Cat> (3,208)
S6733

>  <Name> (3,208)
Edonerpic maleate

>  <Synonyms> (3,208)
T-817 maleate

>  <Target> (3,208)
Beta Amyloid

>  <Form> (3,208)
Free Base

>  <CAS> (3,208)
519187-97-4

>  <URL> (3,208)
http://www.selleck.cn/products/edonerpic-maleate.html

$$$$

csChFnd80/04212015112D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   14.7088    4.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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929007-72-7

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M  END
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C25H19N5OS2

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469.58126

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S6744

>  <Name> (3,214)
Inauhzin

>  <Synonyms> (3,214)
N/A

>  <Target> (3,214)
Sirtuin

>  <Form> (3,214)
Free Base

>  <CAS> (3,214)
309271-94-1

>  <URL> (3,214)
http://www.selleck.cn/products/inauhzin.html

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csChFnd80/04212015112D

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>  <Mol_ID> (3,215)
6858

>  <Formula> (3,215)
C25H26N2O5

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434.48434

>  <Cat> (3,215)
S6745

>  <Name> (3,215)
JW55

>  <Synonyms> (3,215)
N/A

>  <Target> (3,215)
Wnt/beta-catenin

>  <Form> (3,215)
Free Base

>  <CAS> (3,215)
664993-53-7

>  <URL> (3,215)
http://www.selleck.cn/products/jw55.html

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>  <Mol_ID> (3,216)
6859

>  <Formula> (3,216)
C21H24FN5O5S

>  <MolWeight> (3,216)
477.5091632

>  <Cat> (3,216)
S6746

>  <Name> (3,216)
APD668

>  <Synonyms> (3,216)
JNJ28630368

>  <Target> (3,216)
GPR

>  <Form> (3,216)
Free Base

>  <CAS> (3,216)
832714-46-2

>  <URL> (3,216)
http://www.selleck.cn/products/apd668.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,217)
6860

>  <Formula> (3,217)
C22H23N5O2S

>  <MolWeight> (3,217)
421.51532

>  <Cat> (3,217)
S6747

>  <Name> (3,217)
SW-044248

>  <Synonyms> (3,217)
N/A

>  <Target> (3,217)
Topoisomerase

>  <Form> (3,217)
Free Base

>  <CAS> (3,217)
522650-83-5

>  <URL> (3,217)
http://www.selleck.cn/products/sw-044248.html

$$$$

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Free Base

>  <CAS> (3,219)
1126084-37-4

>  <URL> (3,219)
http://www.selleck.cn/products/asp-9521.html

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Rho

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Free Base

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429653-73-6

>  <URL> (3,220)
http://www.selleck.cn/products/y16.html

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>  <URL> (3,221)
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  8  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
6866

>  <Formula> (3,222)
C20H23N3O2

>  <MolWeight> (3,222)
337.41552

>  <Cat> (3,222)
S6754

>  <Name> (3,222)
S1RA

>  <Synonyms> (3,222)
E-52862

>  <Target> (3,222)
Others

>  <Form> (3,222)
Free Base

>  <CAS> (3,222)
878141-96-9

>  <URL> (3,222)
http://www.selleck.cn/products/s1ra.html

$$$$

csChFnd80/04212015112D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,223)
6868

>  <Formula> (3,223)
C30H32ClFN2O

>  <MolWeight> (3,223)
491.0392832

>  <Cat> (3,223)
S6756

>  <Name> (3,223)
Siramesine HCl

>  <Synonyms> (3,223)
Lu 28-179 HCl

>  <Target> (3,223)
Others

>  <Form> (3,223)
Hydrochloride

>  <CAS> (3,223)
224177-60-0

>  <URL> (3,223)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/04212015112D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   11.8194   10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,224)
6869

>  <Formula> (3,224)
C27H36N2O5

>  <MolWeight> (3,224)
468.58514

>  <Cat> (3,224)
S6758

>  <Name> (3,224)
I-CBP112

>  <Synonyms> (3,224)
N/A

>  <Target> (3,224)
Epigenetic Reader Do

>  <Form> (3,224)
Free Base

>  <CAS> (3,224)
1640282-31-0

>  <URL> (3,224)
http://www.selleck.cn/products/i-cbp112.html

$$$$

csChFnd80/04212015112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 30 32  2  0  0  0  0
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M  END
>  <Mol_ID> (3,225)
6870

>  <Formula> (3,225)
C25H26N8O

>  <MolWeight> (3,225)
454.52694

>  <Cat> (3,225)
S7716

>  <Name> (3,225)
TAS-116

>  <Synonyms> (3,225)
N/A

>  <Target> (3,225)
HSP (e.g. HSP90)

>  <Form> (3,225)
Free Base

>  <CAS> (3,225)
1260533-36-5

>  <URL> (3,225)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/04212015112D

 20 19  0  0  0  0  0  0  0  0999 V2000
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BXCL701, L-valinyl-L-boroproline

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DPP-4

>  <Form> (3,226)
Free Base

>  <CAS> (3,226)
150080-09-4

>  <URL> (3,226)
http://www.selleck.cn/products/talabostat.html

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>  <Formula> (3,227)
C21H23N3O5

>  <MolWeight> (3,227)
397.42442

>  <Cat> (3,227)
S8506

>  <Name> (3,227)
SCH-527123

>  <Synonyms> (3,227)
N/A

>  <Target> (3,227)
CXCR

>  <Form> (3,227)
Free Base

>  <CAS> (3,227)
473727-83-2

>  <URL> (3,227)
http://www.selleck.cn/products/sch-527123.html

$$$$

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>  <Mol_ID> (3,228)
6873

>  <Formula> (3,228)
C25H23F3N2O5S

>  <MolWeight> (3,228)
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>  <Cat> (3,228)
S8774

>  <Name> (3,228)
DT-061(SMAP)

>  <Synonyms> (3,228)
N/A

>  <Target> (3,228)
phosphatase

>  <Form> (3,228)
Free Base

>  <CAS> (3,228)
1809427-19-7

>  <URL> (3,228)
http://www.selleck.cn/products/dt-061-smap.html

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6875

>  <Formula> (3,229)
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>  <Cat> (3,229)
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>  <Synonyms> (3,229)
N/A

>  <Target> (3,229)
EGFR

>  <Form> (3,229)
Free Base

>  <CAS> (3,229)
1661854-97-2

>  <URL> (3,229)
http://www.selleck.cn/products/tas6417.html

$$$$

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>  <Formula> (3,234)
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>  <Name> (3,234)
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>  <Synonyms> (3,234)
N/A

>  <Target> (3,234)
Dehydrogenase

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Free Base

>  <CAS> (3,234)
2225819-06-5

>  <URL> (3,234)
http://www.selleck.cn/products/bay-2402234.html

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>  <Formula> (3,235)
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>  <Cat> (3,235)
S8848

>  <Name> (3,235)
TAS-120

>  <Synonyms> (3,235)
N/A

>  <Target> (3,235)
FGFR

>  <Form> (3,235)
Free Base

>  <CAS> (3,235)
1448169-71-8

>  <URL> (3,235)
http://www.selleck.cn/products/tas-120.html

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>  <Formula> (3,236)
C23H16ClFN6OS

>  <MolWeight> (3,236)
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>  <Cat> (3,236)
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>  <Name> (3,236)
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>  <Synonyms> (3,236)
N/A

>  <Target> (3,236)
Raf

>  <Form> (3,236)
Free Base

>  <CAS> (3,236)
1446113-23-0

>  <URL> (3,236)
http://www.selleck.cn/products/belvarafenib.html

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6883

>  <Formula> (3,237)
C15H19N3O2

>  <MolWeight> (3,237)
273.33026

>  <Cat> (3,237)
S8861

>  <Name> (3,237)
Mavacamten (MYK-461)

>  <Synonyms> (3,237)
N/A

>  <Target> (3,237)
Others

>  <Form> (3,237)
Free Base

>  <CAS> (3,237)
1642288-47-8

>  <URL> (3,237)
http://www.selleck.cn/products/myk-461.html

$$$$

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1315355-93-1

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>  <Mol_ID> (3,242)
6888

>  <Formula> (3,242)
C35H35ClN6O5

>  <MolWeight> (3,242)
655.1426

>  <Cat> (3,242)
S8877

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Imidazole ketone erastin

>  <Synonyms> (3,242)
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Ferroptosis

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Free Base

>  <CAS> (3,242)
1801530-11-9

>  <URL> (3,242)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

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csChFnd80/04212015112D

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>  <Mol_ID> (3,243)
6889

>  <Formula> (3,243)
C20H14ClF2NO5S

>  <MolWeight> (3,243)
453.8436664

>  <Cat> (3,243)
S8878

>  <Name> (3,243)
NDI-091143

>  <Synonyms> (3,243)
N/A

>  <Target> (3,243)
ATP-citrate lyase

>  <Form> (3,243)
Free Base

>  <CAS> (3,243)
2375840-87-0

>  <URL> (3,243)
http://www.selleck.cn/products/ndi-091143.html

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csChFnd80/04212015112D

 40 42  0  0  0  0  0  0  0  0999 V2000
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6892

>  <Formula> (3,244)
C29H34FN5O5

>  <MolWeight> (3,244)
551.6091632

>  <Cat> (3,244)
S8901

>  <Name> (3,244)
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>  <Synonyms> (3,244)
N/A

>  <Target> (3,244)
ROS

>  <Form> (3,244)
Free Base

>  <CAS> (3,244)
1505515-69-4

>  <URL> (3,244)
http://www.selleck.cn/products/ds-6051b.html

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csChFnd80/04212015112D

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>  <Formula> (3,245)
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>  <MolWeight> (3,245)
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>  <Cat> (3,245)
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>  <Synonyms> (3,245)
N/A

>  <Target> (3,245)
GluR

>  <Form> (3,245)
Free Base

>  <CAS> (3,245)
1254977-87-1

>  <URL> (3,245)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/04212015112D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   12.0343    4.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    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
   23.4801    6.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116    4.8083    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
   21.2572    5.5083    0.0000 C   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
   20.5572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  2  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
 13 14  1  0  0  0  0
 15 16  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
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 30  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,246)
6898

>  <Formula> (3,246)
C27H37Cl2N3O3

>  <MolWeight> (3,246)
522.50698

>  <Cat> (3,246)
S6719

>  <Name> (3,246)
E6446 (dihydrochloride)

>  <Synonyms> (3,246)
N/A

>  <Target> (3,246)
TLR

>  <Form> (3,246)
Dihydrochloride

>  <CAS> (3,246)
1345675-25-3

>  <URL> (3,246)
http://www.selleck.cn/products/e6446.html

$$$$

csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    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    0.2674    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  1  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
    5.9207    5.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    3.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    6.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,247)
6902

>  <Formula> (3,247)
C12H14N2O2

>  <MolWeight> (3,247)
218.25176

>  <Cat> (3,247)
S5828

>  <Name> (3,247)
L-Abrine

>  <Synonyms> (3,247)
N-Methyl-L-tryptophan

>  <Target> (3,247)
Others

>  <Form> (3,247)
Free Base

>  <CAS> (3,247)
526-31-8

>  <URL> (3,247)
http://www.selleck.cn/products/l-abrine.html

$$$$

csChFnd80/04212015112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 10  2  0  0  0  0
 11 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,248)
6904

>  <Formula> (3,248)
C21H25N3O4

>  <MolWeight> (3,248)
383.4409

>  <Cat> (3,248)
S2184

>  <Name> (3,248)
WDR5-0103

>  <Synonyms> (3,248)
WD-Repeat Protein 5-0103

>  <Target> (3,248)
Histone Methyltransferase

>  <Form> (3,248)
Free Base

>  <CAS> (3,248)
890190-22-4

>  <URL> (3,248)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/04212015112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (3,249)
6905

>  <Formula> (3,249)
C18H37NO2

>  <MolWeight> (3,249)
299.49188

>  <Cat> (3,249)
S2210

>  <Name> (3,249)
Sphingosine

>  <Synonyms> (3,249)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (3,249)
Others

>  <Form> (3,249)
Free Base

>  <CAS> (3,249)
123-78-4

>  <URL> (3,249)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/04212015112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0792    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0269    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
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  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
 17 22  2  0  0  0  0
  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,250)
6906

>  <Formula> (3,250)
C23H21N3O2

>  <MolWeight> (3,250)
371.43174

>  <Cat> (3,250)
S2212

>  <Name> (3,250)
AIM-100

>  <Synonyms> (3,250)
N/A

>  <Target> (3,250)
ACK

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873305-35-2

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http://www.selleck.cn/products/aim-100.html

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N/A

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TGF-beta/Smad

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Free Base

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334951-90-5

>  <URL> (3,251)
http://www.selleck.cn/products/bibf-0775.html

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>  <Synonyms> (3,252)
N/A

>  <Target> (3,252)
Casein Kinase

>  <Form> (3,252)
Free Base

>  <CAS> (3,252)
1188296-52-7

>  <URL> (3,252)
http://www.selleck.cn/products/pf-4800567.html

$$$$

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6911

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VEGFR

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Free Base

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15966-93-5

>  <URL> (3,253)
http://www.selleck.cn/products/su5408.html

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HDAC

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>  <CAS> (3,254)
537034-15-4

>  <URL> (3,254)
http://www.selleck.cn/products/nkl-22.html

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>  <Mol_ID> (3,255)
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>  <Formula> (3,255)
C22H18F5N3O4

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483.388036

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S6649

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E7046?

>  <Synonyms> (3,255)
N/A

>  <Target> (3,255)
Prostaglandin Receptor

>  <Form> (3,255)
Free Base

>  <CAS> (3,255)
1369489-71-3

>  <URL> (3,255)
http://www.selleck.cn/products/e7046.html

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csChFnd80/04212015112D

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6917

>  <Formula> (3,256)
C19H16BrNO2

>  <MolWeight> (3,256)
370.23984

>  <Cat> (3,256)
S6651

>  <Name> (3,256)
G15

>  <Synonyms> (3,256)
N/A

>  <Target> (3,256)
Estrogen/progestogen Receptor

>  <Form> (3,256)
Free Base

>  <CAS> (3,256)
1161002-05-6

>  <URL> (3,256)
http://www.selleck.cn/products/g15.html

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csChFnd80/04212015112D

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>  <Mol_ID> (3,257)
6918

>  <Formula> (3,257)
C17H17N3O

>  <MolWeight> (3,257)
279.33638

>  <Cat> (3,257)
S6652

>  <Name> (3,257)
H-151

>  <Synonyms> (3,257)
N/A

>  <Target> (3,257)
STING

>  <Form> (3,257)
Free Base

>  <CAS> (3,257)
941987-60-6

>  <URL> (3,257)
http://www.selleck.cn/products/h-151.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,258)
6920

>  <Formula> (3,258)
C18H12N6OS

>  <MolWeight> (3,258)
360.39248

>  <Cat> (3,258)
S6656

>  <Name> (3,258)
VAS2870

>  <Synonyms> (3,258)
N/A

>  <Target> (3,258)
NADPH-oxidase

>  <Form> (3,258)
Free Base

>  <CAS> (3,258)
722456-31-7

>  <URL> (3,258)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,259)
6921

>  <Formula> (3,259)
C14H16BNO

>  <MolWeight> (3,259)
225.09394

>  <Cat> (3,259)
S6657

>  <Name> (3,259)
2-Aminoethyl Diphenylborinate

>  <Synonyms> (3,259)
N/A

>  <Target> (3,259)
TRP Channel

>  <Form> (3,259)
Free Base

>  <CAS> (3,259)
524-95-8

>  <URL> (3,259)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

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csChFnd80/04212015112D

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 27 31  1  6  0  0  0
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 30  9  1  1  0  0  0
M  END
>  <Mol_ID> (3,260)
6923

>  <Formula> (3,260)
C28H28F2N6O3

>  <MolWeight> (3,260)
534.5571264

>  <Cat> (3,260)
S6659

>  <Name> (3,260)
BMS-927711

>  <Synonyms> (3,260)
BHV-3000

>  <Target> (3,260)
CGRP Receptor

>  <Form> (3,260)
Free Base

>  <CAS> (3,260)
1289023-67-1

>  <URL> (3,260)
http://www.selleck.cn/products/bms-927711.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,261)
6924

>  <Formula> (3,261)
C26H21Cl3N8

>  <MolWeight> (3,261)
551.85754

>  <Cat> (3,261)
S6660

>  <Name> (3,261)
B-Raf inhibitor 1 dihydrochlorid

>  <Synonyms> (3,261)
N/A

>  <Target> (3,261)
Raf

>  <Form> (3,261)
Dihydrochloride

>  <CAS> (3,261)
1191385-19-9

>  <URL> (3,261)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/04212015112D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,262)
6925

>  <Formula> (3,262)
C26H30F3N7O2

>  <MolWeight> (3,262)
529.5573096

>  <Cat> (3,262)
S6662

>  <Name> (3,262)
AST-487

>  <Synonyms> (3,262)
N/A

>  <Target> (3,262)
FLT3

>  <Form> (3,262)
Free Base

>  <CAS> (3,262)
630124-46-8

>  <URL> (3,262)
http://www.selleck.cn/products/ast-487.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,263)
6927

>  <Formula> (3,263)
C32H40N4O5S

>  <MolWeight> (3,263)
592.7488

>  <Cat> (3,263)
S6665

>  <Name> (3,263)
Sparsentan

>  <Synonyms> (3,263)
N/A

>  <Target> (3,263)
Endothelin Receptor

>  <Form> (3,263)
Free Base

>  <CAS> (3,263)
254740-64-2

>  <URL> (3,263)
http://www.selleck.cn/products/sparsentan.html

$$$$

csChFnd80/04212015112D

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6928

>  <Formula> (3,264)
C22H20FN3O4

>  <MolWeight> (3,264)
409.4103032

>  <Cat> (3,264)
S6666

>  <Name> (3,264)
FT113

>  <Synonyms> (3,264)
N/A

>  <Target> (3,264)
Fatty Acid Synthase

>  <Form> (3,264)
Free Base

>  <CAS> (3,264)
1630808-89-7

>  <URL> (3,264)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,265)
6929

>  <Formula> (3,265)
C17H10N2O5

>  <MolWeight> (3,265)
322.2717

>  <Cat> (3,265)
S6667

>  <Name> (3,265)
C-178

>  <Synonyms> (3,265)
N/A

>  <Target> (3,265)
STING

>  <Form> (3,265)
Free Base

>  <CAS> (3,265)
329198-87-0

>  <URL> (3,265)
http://www.selleck.cn/products/c-178.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,266)
6931

>  <Formula> (3,266)
C11H14ClN3O5

>  <MolWeight> (3,266)
303.69896

>  <Cat> (3,266)
S6670

>  <Name> (3,266)
GPNA

>  <Synonyms> (3,266)
N/A

>  <Target> (3,266)
Amino acid transporter

>  <Form> (3,266)
Free Base

>  <CAS> (3,266)
67953-08-6

>  <URL> (3,266)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/04212015112D

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6932

>  <Formula> (3,267)
C23H19ClF2N2O3

>  <MolWeight> (3,267)
444.8583664

>  <Cat> (3,267)
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>  <Name> (3,267)
CCG-222740

>  <Synonyms> (3,267)
N/A

>  <Target> (3,267)
Rho

>  <Form> (3,267)
Free Base

>  <CAS> (3,267)
1922098-69-8

>  <URL> (3,267)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/04212015112D

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6936

>  <Formula> (3,268)
C20H14ClN3O

>  <MolWeight> (3,268)
347.79766

>  <Cat> (3,268)
S6680

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L-779450

>  <Synonyms> (3,268)
L-779,450

>  <Target> (3,268)
Raf

>  <Form> (3,268)
Free Base

>  <CAS> (3,268)
303727-31-3

>  <URL> (3,268)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/04212015112D

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6937

>  <Formula> (3,269)
C21H38N2OS

>  <MolWeight> (3,269)
366.60422

>  <Cat> (3,269)
S6687

>  <Name> (3,269)
SIS17

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
HDAC

>  <Form> (3,269)
Free Base

>  <CAS> (3,269)
2374313-54-7

>  <URL> (3,269)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,270)
6939

>  <Formula> (3,270)
C23H24N4O6

>  <MolWeight> (3,270)
452.45986

>  <Cat> (3,270)
S6689

>  <Name> (3,270)
Merimepodib

>  <Synonyms> (3,270)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (3,270)
Dehydrogenase

>  <Form> (3,270)
Free Base

>  <CAS> (3,270)
198821-22-6

>  <URL> (3,270)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,271)
6940

>  <Formula> (3,271)
C19H32O4

>  <MolWeight> (3,271)
324.45498

>  <Cat> (3,271)
S6690

>  <Name> (3,271)
TOFA(RMI14514; MDL14514)

>  <Synonyms> (3,271)
RMI14514,MDL14514

>  <Target> (3,271)
Acetyl-CoA carboxylase

>  <Form> (3,271)
Free Base

>  <CAS> (3,271)
54857-86-2

>  <URL> (3,271)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/04212015112D

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M  END
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6942

>  <Formula> (3,272)
C23H21N5O

>  <MolWeight> (3,272)
383.44574

>  <Cat> (3,272)
S8500

>  <Name> (3,272)
BAY1125976

>  <Synonyms> (3,272)
N/A

>  <Target> (3,272)
Akt

>  <Form> (3,272)
Free Base

>  <CAS> (3,272)
1402608-02-9

>  <URL> (3,272)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/04212015112D

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M  END
>  <Mol_ID> (3,273)
6943

>  <Formula> (3,273)
C28H38N4O3

>  <MolWeight> (3,273)
478.62632

>  <Cat> (3,273)
S8812

>  <Name> (3,273)
CM272(CM-272)

>  <Synonyms> (3,273)
N/A

>  <Target> (3,273)
DNA Methyltransferase

>  <Form> (3,273)
Free Base

>  <CAS> (3,273)
1846570-31-7

>  <URL> (3,273)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,274)
6944

>  <Formula> (3,274)
C26H21F2N5O2S

>  <MolWeight> (3,274)
505.5390464

>  <Cat> (3,274)
S8882

>  <Name> (3,274)
ODM-203

>  <Synonyms> (3,274)
N/A

>  <Target> (3,274)
FGFR

>  <Form> (3,274)
Free Base

>  <CAS> (3,274)
1430723-35-5

>  <URL> (3,274)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/04212015112D

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>  <Mol_ID> (3,275)
6945

>  <Formula> (3,275)
C28H31N3O8S

>  <MolWeight> (3,275)
569.62604

>  <Cat> (3,275)
S8893

>  <Name> (3,275)
ND-630

>  <Synonyms> (3,275)
NDI-010976,ND-630

>  <Target> (3,275)
Acetyl-CoA carboxylase

>  <Form> (3,275)
Free Base

>  <CAS> (3,275)
1434635-54-7

>  <URL> (3,275)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/04212015112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    4.8942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7480    7.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    6.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9647    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    9.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,276)
6946

>  <Formula> (3,276)
C17H16BrF4NO2

>  <MolWeight> (3,276)
422.2120528

>  <Cat> (3,276)
S8904

>  <Name> (3,276)
USP25/28 inhibitor AZ1

>  <Synonyms> (3,276)
N/A

>  <Target> (3,276)
DUB

>  <Form> (3,276)
Free Base

>  <CAS> (3,276)
2165322-94-9

>  <URL> (3,276)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/04212015112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    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
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683   10.0451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    7.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 15 19  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
 24 28  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
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 23 31  1  0  0  0  0
 12 23  1  0  0  0  0
  8 16  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,277)
6949

>  <Formula> (3,277)
C21H23N4O7PS2

>  <MolWeight> (3,277)
538.533681

>  <Cat> (3,277)
S8927

>  <Name> (3,277)
GSK2983559 (compound 3)

>  <Synonyms> (3,277)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (3,277)
RIP

>  <Form> (3,277)
Free Base

>  <CAS> (3,277)
1579965-12-0

>  <URL> (3,277)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/04212015112D

 51 56  0  0  0  0  0  0  0  0999 V2000
    8.4860    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5582    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1913    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0660    6.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8464    5.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2791    9.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3451    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3451   10.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1255    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9122   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7651   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    7.6919    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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 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
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 42 27  1  1  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 45 48  1  1  0  0  0
 44 49  1  6  0  0  0
 47 50  1  6  0  0  0
 46 51  1  6  0  0  0
M  END
>  <Mol_ID> (3,278)
6952

>  <Formula> (3,278)
C33H40O18

>  <MolWeight> (3,278)
724.6599

>  <Cat> (3,278)
S9096

>  <Name> (3,278)
ligustroflavone

>  <Synonyms> (3,278)
Nuezhenoside

>  <Target> (3,278)
AMPK

>  <Form> (3,278)
Free Base

>  <CAS> (3,278)
260413-62-5

>  <URL> (3,278)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/04212015112D

 60 66  0  0  0  0  0  0  0  0999 V2000
   15.3605    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0479    9.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    6.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9357    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Cat> (3,279)
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Chikusetsusaponin Iva

>  <Synonyms> (3,279)
Calenduloside F

>  <Target> (3,279)
Immunology & Inflammation related

>  <Form> (3,279)
Free Base

>  <CAS> (3,279)
51415-02-2

>  <URL> (3,279)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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>  <MolWeight> (3,280)
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>  <Cat> (3,280)
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>  <Name> (3,280)
(20S)Ginsenoside Rg2

>  <Synonyms> (3,280)
N/A

>  <Target> (3,280)
Others

>  <Form> (3,280)
Free Base

>  <CAS> (3,280)
52286-74-5

>  <URL> (3,280)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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>  <Synonyms> (3,281)
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>  <Target> (3,281)
P-gp

>  <Form> (3,281)
Free Base

>  <CAS> (3,281)
20311-51-7

>  <URL> (3,281)
http://www.selleck.cn/products/solamargine.html

$$$$

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6958

>  <Formula> (3,282)
C32H42O16

>  <MolWeight> (3,282)
682.66628

>  <Cat> (3,282)
S9215

>  <Name> (3,282)
Pinoresinol diglucoside

>  <Synonyms> (3,282)
N/A

>  <Target> (3,282)
Others

>  <Form> (3,282)
Free Base

>  <CAS> (3,282)
63902-38-5

>  <URL> (3,282)
http://www.selleck.cn/products/pinoresinol-diglucoside.html

$$$$

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>  <Formula> (3,283)
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>  <MolWeight> (3,283)
476.60882

>  <Cat> (3,283)
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>  <Name> (3,283)
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>  <Synonyms> (3,283)
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>  <Target> (3,283)
RAAS

>  <Form> (3,283)
Free Base

>  <CAS> (3,283)
111902-57-9

>  <URL> (3,283)
http://www.selleck.cn/products/temocapril.html

$$$$

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6963

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535.5601296

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S2213

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AMG-47a

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N/A

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Src

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Free Base

>  <CAS> (3,284)
882663-88-9

>  <URL> (3,284)
http://www.selleck.cn/products/.html

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csChFnd80/04212015112D

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6964

>  <Formula> (3,285)
C17H15NO3

>  <MolWeight> (3,285)
281.3059

>  <Cat> (3,285)
S2272

>  <Name> (3,285)
Indoprofen

>  <Synonyms> (3,285)
N/A

>  <Target> (3,285)
PDK

>  <Form> (3,285)
Free Base

>  <CAS> (3,285)
31842-01-0

>  <URL> (3,285)
http://www.selleck.cn/products/indoprofen.html

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csChFnd80/04212015112D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,286)
6965

>  <Formula> (3,286)
C4H12Si

>  <MolWeight> (3,286)
88.22358

>  <Cat> (3,286)
S2274

>  <Name> (3,286)
TMS

>  <Synonyms> (3,286)
(E)-2,3',4,5'-tetramethoxystilbene

>  <Target> (3,286)
P450 (e.g. CYP17)

>  <Form> (3,286)
Free Base

>  <CAS> (3,286)
75-76-3

>  <URL> (3,286)
http://www.selleck.cn/products/tms.html

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csChFnd80/04212015112D

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6966

>  <Formula> (3,287)
C18H16N2O3

>  <MolWeight> (3,287)
308.33124

>  <Cat> (3,287)
S2307

>  <Name> (3,287)
Roquinimex

>  <Synonyms> (3,287)
FCF 89, Linomide, LS 2616

>  <Target> (3,287)
Immunology & Inflammation related

>  <Form> (3,287)
Free Base

>  <CAS> (3,287)
84088-42-6

>  <URL> (3,287)
http://www.selleck.cn/products/roquinimex.html

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csChFnd80/04212015112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,288)
6967

>  <Formula> (3,288)
C15H13N3O2S

>  <MolWeight> (3,288)
299.34762

>  <Cat> (3,288)
S2418

>  <Name> (3,288)
Frentizole

>  <Synonyms> (3,288)
Frentizol

>  <Target> (3,288)
Beta Amyloid

>  <Form> (3,288)
Free Base

>  <CAS> (3,288)
26130-02-9

>  <URL> (3,288)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/04212015112D

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6968

>  <Formula> (3,289)
C14H19ClN2O2

>  <MolWeight> (3,289)
282.76586

>  <Cat> (3,289)
S2419

>  <Name> (3,289)
Eprobemide

>  <Synonyms> (3,289)
Befol, LIS 630

>  <Target> (3,289)
MAO

>  <Form> (3,289)
Free Base

>  <CAS> (3,289)
87940-60-1

>  <URL> (3,289)
http://www.selleck.cn/products/eprobemide.html

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csChFnd80/04212015112D

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    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  1  7  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,290)
6969

>  <Formula> (3,290)
C23H20F3N5O2

>  <MolWeight> (3,290)
455.4324096

>  <Cat> (3,290)
S2421

>  <Name> (3,290)
PF-04457845

>  <Synonyms> (3,290)
PF-4457845

>  <Target> (3,290)
FAAH

>  <Form> (3,290)
Free Base

>  <CAS> (3,290)
1020315-31-4

>  <URL> (3,290)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/04212015112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,291)
6973

>  <Formula> (3,291)
C2H4N4O2

>  <MolWeight> (3,291)
116.07876

>  <Cat> (3,291)
S2430

>  <Name> (3,291)
Azodicarbonamide

>  <Synonyms> (3,291)
ADA, HPH-116, NSC 674447

>  <Target> (3,291)
Anti-infection

>  <Form> (3,291)
Free Base

>  <CAS> (3,291)
123-77-3

>  <URL> (3,291)
http://www.selleck.cn/products/azodicarbonamide.html

$$$$

csChFnd80/04212015112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  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
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,292)
6978

>  <Formula> (3,292)
C13H17N3O2

>  <MolWeight> (3,292)
247.29298

>  <Cat> (3,292)
S2444

>  <Name> (3,292)
Parbendazole

>  <Synonyms> (3,292)
SKF 29044

>  <Target> (3,292)
Microtubule Associated

>  <Form> (3,292)
Free Base

>  <CAS> (3,292)
14255-87-9

>  <URL> (3,292)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/04212015112D

 12 11  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
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  4  1  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
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,293)
6979

>  <Formula> (3,293)
C4H3F7O

>  <MolWeight> (3,293)
200.0548424

>  <Cat> (3,293)
S2464

>  <Name> (3,293)
Sevoflurane

>  <Synonyms> (3,293)
Fluoromethyl

>  <Target> (3,293)
5-HT Receptor

>  <Form> (3,293)
Free Base

>  <CAS> (3,293)
28523-86-6

>  <URL> (3,293)
http://www.selleck.cn/products/sevoflurane.html

$$$$

csChFnd80/04212015112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,294)
6980

>  <Formula> (3,294)
C13H18N2O2

>  <MolWeight> (3,294)
234.29422

>  <Cat> (3,294)
S2465

>  <Name> (3,294)
CPI-1189

>  <Synonyms> (3,294)
REN 1654,REN 1189

>  <Target> (3,294)
TNF-alpha

>  <Form> (3,294)
Free Base

>  <CAS> (3,294)
183619-38-7

>  <URL> (3,294)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/04212015112D

 44 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,295)
6982

>  <Formula> (3,295)
C28H42ClF3N4O7

>  <MolWeight> (3,295)
639.1038896

>  <Cat> (3,295)
S2488

>  <Name> (3,295)
VTP-27999 TFA

>  <Synonyms> (3,295)
VTP-27999 Trifluoroacetate, VTP-27999 2,2,2-trifluoroacetate

>  <Target> (3,295)
RAAS

>  <Form> (3,295)
TFA

>  <CAS> (3,295)
1013937-63-7

>  <URL> (3,295)
http://www.selleck.cn/products/vtp-27999-tfa.html

$$$$

csChFnd80/04212015112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,296)
6983

>  <Formula> (3,296)
C12H13N3O3S

>  <MolWeight> (3,296)
279.31492

>  <Cat> (3,296)
S2600

>  <Name> (3,296)
Fexinidazole

>  <Synonyms> (3,296)
HOE-239, Fexinidazole Winthrop

>  <Target> (3,296)
DNA/RNA Synthesis

>  <Form> (3,296)
Free Base

>  <CAS> (3,296)
59729-37-2

>  <URL> (3,296)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/04212015112D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,297)
6984

>  <Formula> (3,297)
C10H7IN2

>  <MolWeight> (3,297)
282.08045

>  <Cat> (3,297)
S2643

>  <Name> (3,297)
4-IPP

>  <Synonyms> (3,297)
4-Iodo-6-phenylpyrimidine

>  <Target> (3,297)
Immunology & Inflammation related

>  <Form> (3,297)
Free Base

>  <CAS> (3,297)
41270-96-6

>  <URL> (3,297)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/04212015112D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,298)
6985

>  <Formula> (3,298)
C18H20N4

>  <MolWeight> (3,298)
292.3782

>  <Cat> (3,298)
S2644

>  <Name> (3,298)
Lerisetron

>  <Synonyms> (3,298)
F 0930, F 0930RS

>  <Target> (3,298)
5-HT Receptor

>  <Form> (3,298)
Free Base

>  <CAS> (3,298)
143257-98-1

>  <URL> (3,298)
http://www.selleck.cn/products/lerisetron.html

$$$$

csChFnd80/04212015112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,299)
6986

>  <Formula> (3,299)
C12H11N3O

>  <MolWeight> (3,299)
213.23524

>  <Cat> (3,299)
S2645

>  <Name> (3,299)
SIB 1757

>  <Synonyms> (3,299)
N/A

>  <Target> (3,299)
GluR

>  <Form> (3,299)
Free Base

>  <CAS> (3,299)
31993-01-8

>  <URL> (3,299)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/04212015112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,300)
6987

>  <Formula> (3,300)
C15H16N6O3

>  <MolWeight> (3,300)
328.32594

>  <Cat> (3,300)
S6684

>  <Name> (3,300)
IOX4

>  <Synonyms> (3,300)
N/A

>  <Target> (3,300)
HIF

>  <Form> (3,300)
Free Base

>  <CAS> (3,300)
1154097-71-8

>  <URL> (3,300)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/04212015112D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (3,302)
2369751-30-2

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