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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
csChFnd80/12251915142D

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>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
AZD6244 (Selumetinib)

>  <Synonyms> (6)
ARRY-142886 

>  <Target> (6)
MEK

>  <Form> (6)
Free Base

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

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

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

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

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

>  <Synonyms> (7)
N/A 

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

>  <Form> (7)
Free Base

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

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

$$$$
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>  <Mol_ID> (8)
8

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
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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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (9)
9

>  <Formula> (9)
C26H29Cl2N5O3

>  <MolWeight> (9)
530.44616

>  <Cat> (9)
S1014

>  <Name> (9)
Bosutinib (SKI-606)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
Src

>  <Form> (9)
Free Base

>  <CAS> (9)
380843-75-4

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

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C25H27FN4O3

>  <MolWeight> (10)
450.5052832

>  <Cat> (10)
S1017

>  <Name> (10)
Cediranib (AZD2171)

>  <Synonyms> (10)
Recentin 

>  <Target> (10)
VEGFR, Flt

>  <Form> (10)
Free Base

>  <CAS> (10)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
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>  <Cat> (11)
S1020

>  <Name> (11)
CI-1040 (PD184352)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
MEK 

>  <Form> (11)
Free Base

>  <CAS> (11)
212631-79-3

>  <URL> (11)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
488.00554

>  <Cat> (12)
S1021

>  <Name> (12)
Dasatinib

>  <Synonyms> (12)
BMS-354825

>  <Target> (12)
Src, Bcr-Abl, c-Kit

>  <Form> (12)
Free Base

>  <CAS> (12)
302962-49-8

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C53H84NO14P

>  <MolWeight> (13)
990.206121

>  <Cat> (13)
S1022

>  <Name> (13)
Deforolimus (MK-8669) 

>  <Synonyms> (13)
AP23573, MK-8669

>  <Target> (13)
mTOR

>  <Form> (13)
Free Base

>  <CAS> (13)
572924-54-0

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

$$$$

csChFnd80/12251915142D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H21FN6O

>  <MolWeight> (14)
392.4294432

>  <Cat> (14)
S1018

>  <Name> (14)
Dovitinib (TKI-258, CHIR-258)

>  <Synonyms> (14)
N/A

>  <Target> (14)
c-Kit, FGFR, Flt, VEGFR, PDGFR 

>  <Form> (14)
Free base

>  <CAS> (14)
405169-16-6

>  <URL> (14)
http://www.selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
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>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H24ClFN4O3

>  <MolWeight> (15)
446.9023632

>  <Cat> (15)
S1025

>  <Name> (15)
Gefitinib (ZD1839)

>  <Synonyms> (15)
N/A

>  <Target> (15)
EGFR

>  <Form> (15)
Free Base

>  <CAS> (15)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (16)
16

>  <Formula> (16)
C30H35N7O4S

>  <MolWeight> (16)
589.7084

>  <Cat> (16)
S1026

>  <Name> (16)
Imatinib Mesylate (STI571)

>  <Synonyms> (16)
CGP-57148B, ST-1571 Mesylate

>  <Target> (16)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (16)
Mesylate

>  <CAS> (16)
220127-57-1

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C43H42ClFN4O10S3

>  <MolWeight> (17)
925.4607832

>  <Cat> (17)
S1028

>  <Name> (17)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (17)
GW-57201

>  <Target> (17)
EGFR, HER2

>  <Form> (17)
Ditosylat

>  <CAS> (17)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C13H13N3O3

>  <MolWeight> (18)
259.26062

>  <Cat> (18)
S1029

>  <Name> (18)
Lenalidomide (CC-5013)

>  <Synonyms> (18)
CC-5013

>  <Target> (18)
TNF-alpha

>  <Form> (18)
Free Base

>  <CAS> (18)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C21H23N3O2

>  <MolWeight> (19)
349.42622

>  <Cat> (19)
S1030

>  <Name> (19)
Panobinostat (LBH589)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
HDAC 

>  <Form> (19)
Free Base

>  <CAS> (19)
404950-80-7

>  <URL> (19)
http://www.selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/12251915142D

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 14  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C22H29N5O9P2

>  <MolWeight> (20)
569.441282

>  <Cat> (20)
S1032

>  <Name> (20)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (20)
AMG-706

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

>  <Form> (20)
Diphosphate

>  <CAS> (20)
857876-30-3

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

$$$$
untitled.cdx
csChFnd80/12251915142D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   14.4941    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H22F3N7O

>  <MolWeight> (21)
529.5157896

>  <Cat> (21)
S1033

>  <Name> (21)
Nilotinib (AMN-107)

>  <Synonyms> (21)
Tasigna 

>  <Target> (21)
Bcr-Abl

>  <Form> (21)
Free Base

>  <CAS> (21)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (22)
22

>  <Formula> (22)
C21H24ClN7O2S

>  <MolWeight> (22)
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>  <Cat> (22)
S1035

>  <Name> (22)
Pazopanib HCl

>  <Synonyms> (22)
GW786034

>  <Target> (22)
VEGFR, PDGFR, c-Kit

>  <Form> (22)
Hydrochloride

>  <CAS> (22)
635702-64-6

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C16H14F3IN2O4

>  <MolWeight> (23)
482.1930396

>  <Cat> (23)
S1036

>  <Name> (23)
PD0325901

>  <Synonyms> (23)
N/A

>  <Target> (23)
MEK 

>  <Form> (23)
Free Base

>  <CAS> (23)
391210-10-9

>  <URL> (23)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (24)
24

>  <Formula> (24)
C18H20N2O3

>  <MolWeight> (24)
312.363

>  <Cat> (24)
S2244

>  <Name> (24)
AR-42 (HDAC-42)

>  <Synonyms> (24)
OSU-HDAC42

>  <Target> (24)
HDAC 

>  <Form> (24)
Free Base

>  <CAS> (24)
935881-37-1

>  <URL> (24)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
348.35534

>  <Cat> (25)
S1038

>  <Name> (25)
PI-103

>  <Synonyms> (25)
N/A

>  <Target> (25)
DNA-PK, PI3K, mTOR

>  <Form> (25)
Free Base

>  <CAS> (25)
371935-74-9

>  <URL> (25)
http://www.selleckchem.com/products/PI-103.html

$$$$
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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Cat> (26)
S1039

>  <Name> (26)
Rapamycin (Sirolimus)

>  <Synonyms> (26)
N/A 

>  <Target> (26)
mTOR 

>  <Form> (26)
Free Base

>  <CAS> (26)
53123-88-9

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

$$$$

csChFnd80/12251915142D

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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Cat> (27)
S1040

>  <Name> (27)
Sorafenib Tosylate

>  <Synonyms> (27)
Bay 43-9006 

>  <Target> (27)
VEGFR, PDGFR, Raf

>  <Form> (27)
Tosylate

>  <CAS> (27)
475207-59-1

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

$$$$
untitled.cdx
csChFnd80/12251915142D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C15H13N3S

>  <MolWeight> (28)
267.34882

>  <Cat> (28)
S1041

>  <Name> (28)
STF-62247

>  <Synonyms> (28)
N/A

>  <Target> (28)
Others

>  <Form> (28)
Free Base

>  <CAS> (28)
315702-99-9

>  <URL> (28)
http://www.selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/12251915142D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
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 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C26H33FN4O7

>  <MolWeight> (29)
532.5612232

>  <Cat> (29)
S1042

>  <Name> (29)
Sunitinib Malate

>  <Synonyms> (29)
N/A

>  <Target> (29)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (29)
Malate

>  <CAS> (29)
341031-54-7

>  <URL> (29)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/12251915142D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C14H20N2O3

>  <MolWeight> (30)
264.3202

>  <Cat> (30)
S1047

>  <Name> (30)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (30)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (30)
HDAC

>  <Form> (30)
Free Base

>  <CAS> (30)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C23H28N8OS

>  <MolWeight> (31)
464.58642

>  <Cat> (31)
S1048

>  <Name> (31)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (31)
N/A 

>  <Target> (31)
Aurora Kinase

>  <Form> (31)
Free Base

>  <CAS> (31)
639089-54-6

>  <URL> (31)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
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csChFnd80/12251915142D

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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C14H23Cl2N3O

>  <MolWeight> (32)
320.25792

>  <Cat> (32)
S1049

>  <Name> (32)
Y-27632 2HCl

>  <Synonyms> (32)
N/A

>  <Target> (32)
ROCK

>  <Form> (32)
Dihydrochloride

>  <CAS> (32)
129830-38-2

>  <URL> (32)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C21H20N4O3

>  <MolWeight> (33)
376.4085

>  <Cat> (33)
S1053

>  <Name> (33)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (33)
SNDX-275

>  <Target> (33)
HDAC 

>  <Form> (33)
Free Base

>  <CAS> (33)
209783-80-2

>  <URL> (33)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C32H29N5O2

>  <MolWeight> (34)
515.60496

>  <Cat> (34)
S1055

>  <Name> (34)
Enzastaurin (LY317615)

>  <Synonyms> (34)
N/A 

>  <Target> (34)
PKC 

>  <Form> (34)
Free Base

>  <CAS> (34)
170364-57-5

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

$$$$
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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C21H23N3O4S

>  <MolWeight> (35)
413.49002

>  <Cat> (35)
S1057

>  <Name> (35)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (35)
N/A 

>  <Target> (35)
Bcl-2 

>  <Form> (35)
Mesylate

>  <CAS> (35)
803712-79-0

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

$$$$
AZD2281.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (36)
36

>  <Formula> (36)
C24H23FN4O3

>  <MolWeight> (36)
434.4628232

>  <Cat> (36)
S1060

>  <Name> (36)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (36)
KU-0059436 

>  <Target> (36)
PARP 

>  <Form> (36)
Free Base

>  <CAS> (36)
763113-22-0

>  <URL> (36)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (37)
37

>  <Formula> (37)
C30H30Cl2N4O4

>  <MolWeight> (37)
581.4896

>  <Cat> (37)
S1061

>  <Name> (37)
Nutlin-3

>  <Synonyms> (37)
N/A

>  <Target> (37)
Mdm2

>  <Form> (37)
Free Base

>  <CAS> (37)
548472-68-0

>  <URL> (37)
http://www.selleckchem.com/products/Nutlin-3.html

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

>  <Formula> (38)
C28H30N6OS

>  <MolWeight> (38)
498.6424

>  <Cat> (38)
S1064

>  <Name> (38)
Masitinib (AB1010)

>  <Synonyms> (38)
N/A 

>  <Target> (38)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (38)
Free Base

>  <CAS> (38)
790299-79-5

>  <URL> (38)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (39)
39

>  <Formula> (39)
C23H27N7O3S2

>  <MolWeight> (39)
513.63558

>  <Cat> (39)
S1065

>  <Name> (39)
Pictilisib (GDC-0941)

>  <Synonyms> (39)
RG7321

>  <Target> (39)
PI3K 

>  <Form> (39)
Free Base

>  <CAS> (39)
957054-30-7

>  <URL> (39)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C22H16N4O3

>  <MolWeight> (40)
384.38744

>  <Cat> (40)
S1067

>  <Name> (40)
SB 431542

>  <Synonyms> (40)
N/A

>  <Target> (40)
TGF-beta/Smad

>  <Form> (40)
Free Base

>  <CAS> (40)
301836-41-9

>  <URL> (40)
http://www.selleckchem.com/products/SB-431542.html

$$$$
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M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C26H31N3O5

>  <MolWeight> (41)
465.54144

>  <Cat> (41)
S1069

>  <Name> (41)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (41)
VER-52296

>  <Target> (41)
HSP

>  <Form> (41)
Free Base

>  <CAS> (41)
747412-49-3

>  <URL> (41)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
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csChFnd80/12251915142D

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GSK-3 

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Free Base

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280744-09-4

>  <URL> (43)
http://www.selleckchem.com/products/SB-216763.html

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N/A

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p38 MAPK 

>  <Form> (44)
Free Base

>  <CAS> (44)
152121-47-6

>  <URL> (44)
http://www.selleckchem.com/products/SB-203580.html

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>  <Mol_ID> (45)
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N/A

>  <Target> (45)
p38 MAPK 

>  <Form> (45)
Free Base

>  <CAS> (45)
152121-30-7

>  <URL> (45)
http://www.selleckchem.com/products/SB-202190.html

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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C25H23Cl2N5O

>  <MolWeight> (46)
480.38902

>  <Cat> (46)
S1078

>  <Name> (46)
MK-2206 dihydrochloride

>  <Synonyms> (46)
N/A

>  <Target> (46)
Akt

>  <Form> (46)
Dihydrochloride

>  <CAS> (46)
1032350-13-2

>  <URL> (46)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C28H30ClN5O4S

>  <MolWeight> (47)
568.0869

>  <Cat> (47)
S1080

>  <Name> (47)
SU11274

>  <Synonyms> (47)
PKI-SU11274

>  <Target> (47)
c-Met 

>  <Form> (47)
Free Base

>  <CAS> (47)
658084-23-2

>  <URL> (47)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    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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  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
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C19H14Cl2N2O3S

>  <MolWeight> (48)
421.29706

>  <Cat> (48)
S1082

>  <Name> (48)
Vismodegib (GDC-0449)

>  <Synonyms> (48)
N/A 

>  <Target> (48)
Hedgehog, P-gp

>  <Form> (48)
Free Base

>  <CAS> (48)
879085-55-9

>  <URL> (48)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/12251915142D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  3 11  1  0  0  0  0
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 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C19H19FN4O3

>  <MolWeight> (49)
370.3775632

>  <Cat> (49)
S1084

>  <Name> (49)
Brivanib (BMS-540215)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
VEGFR, FGFR

>  <Form> (49)
Free Base

>  <CAS> (49)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/12251915142D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  9  1  0  0  0  0
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  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C15H14N2O4S

>  <MolWeight> (50)
318.34766

>  <Cat> (50)
S1085

>  <Name> (50)
Belinostat (PXD101)

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N/A 

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783355-60-2

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1089283-49-7

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c-Met 

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Free Base

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956905-27-4

>  <URL> (56)
http://www.selleckchem.com/products/PF-04217903.html

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57

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C22H25N3O3

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LAQ824 (Dacinostat)

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NVP-LAQ824

>  <Target> (57)
HDAC 

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Free Base

>  <CAS> (57)
404951-53-7

>  <URL> (57)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

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C19H21FN3O5P

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Rucaparib (AG-014699,PF-01367338) phosphate

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AG-014447 

>  <Target> (58)
PARP 

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>  <CAS> (58)
459868-92-9

>  <URL> (58)
http://www.selleckchem.com/products/AG-014699.html

$$$$
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csChFnd80/12251915142D

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59

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C25H15ClF2N4O2

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476.8620064

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S1100

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MLN8054

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N/A

>  <Target> (59)
Aurora Kinase

>  <Form> (59)
Free Base

>  <CAS> (59)
869363-13-3

>  <URL> (59)
http://www.selleckchem.com/products/MLN8054.html

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untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (60)
60

>  <Formula> (60)
C20H17Cl3N4

>  <MolWeight> (60)
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>  <Cat> (60)
S1101

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Vatalanib (PTK787) 2HCl

>  <Synonyms> (60)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (60)
VEGFR, c-Kit, Flt

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Dihydrochloride

>  <CAS> (60)
212141-51-0

>  <URL> (60)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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61

>  <Formula> (61)
C29H31N5O4

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ZM-447439

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N/A

>  <Target> (61)
Aurora Kinase

>  <Form> (61)
Free Base

>  <CAS> (61)
331771-20-1

>  <URL> (61)
http://www.selleckchem.com/products/ZM-447439.html

$$$$

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957217-65-1

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http://www.selleckchem.com/products/BTZ043.html

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Raf

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Free Base

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905281-76-7

>  <URL> (63)
http://www.selleckchem.com/products/GDC-0879.html

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LY294002

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N/A

>  <Target> (64)
PI3K 

>  <Form> (64)
Free Base

>  <CAS> (64)
154447-36-6

>  <URL> (64)
http://www.selleckchem.com/products/LY294002.html

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C26H19F3N4O

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OSU-03012 (AR-12)

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>  <Target> (65)
PDK-1

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Free Base

>  <CAS> (65)
742112-33-0

>  <URL> (65)
http://www.selleckchem.com/products/OSU-03012.html

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>  <URL> (66)
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>  <Formula> (67)
C26H30N6O3

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Danusertib (PHA-739358)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (67)
Free Base

>  <CAS> (67)
827318-97-8

>  <URL> (67)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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

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>  <MolWeight> (68)
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BI 2536

>  <Synonyms> (68)
N/A

>  <Target> (68)
PLK

>  <Form> (68)
Free Base

>  <CAS> (68)
755038-02-9

>  <URL> (68)
http://www.selleckchem.com/products/BI-2536.html

$$$$
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>  <Mol_ID> (69)
69

>  <Formula> (69)
C21H20N2O5

>  <MolWeight> (69)
380.3939

>  <Cat> (69)
S1110

>  <Name> (69)
Varespladib (LY315920)

>  <Synonyms> (69)
LY-333013 

>  <Target> (69)
Phospholipase

>  <Form> (69)
Free Base

>  <CAS> (69)
172732-68-2

>  <URL> (69)
http://www.selleckchem.com/products/LY315920(Varespladib).html

$$$$
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c-Met, VEGFR

>  <Form> (70)
Free Base

>  <CAS> (70)
849217-64-7

>  <URL> (70)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
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71

>  <Formula> (71)
C19H13F2N7

>  <MolWeight> (71)
377.3502264

>  <Cat> (71)
S1114

>  <Name> (71)
JNJ-38877605

>  <Synonyms> (71)
N/A

>  <Target> (71)
c-Met 

>  <Form> (71)
Free Base

>  <CAS> (71)
943540-75-8

>  <URL> (71)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/12251915142D

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>  <Cat> (72)
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>  <Name> (72)
Everolimus (RAD001)

>  <Synonyms> (72)
Certican, Zortress, Afinitor

>  <Target> (72)
mTOR

>  <Form> (72)
Free Base

>  <CAS> (72)
159351-69-6

>  <URL> (72)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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73

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877877-35-5

>  <URL> (73)
http://www.selleckchem.com/products/TW-37.html

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N/A 

>  <Target> (74)
HDAC 

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Free Base

>  <CAS> (74)
726169-73-9

>  <URL> (74)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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N/A

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PARP 

>  <Form> (75)
Free Base

>  <CAS> (75)
3544-24-9

>  <URL> (75)
http://www.selleckchem.com/products/INO-1001.html

$$$$
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>  <Mol_ID> (76)
76

>  <Formula> (76)
C27H20ClFN4O4

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MLN8237 (Alisertib)

>  <Synonyms> (76)
Alisertib

>  <Target> (76)
Aurora Kinase

>  <Form> (76)
Free Base

>  <CAS> (76)
1028486-01-2

>  <URL> (76)
http://www.selleckchem.com/products/MLN8237.html

$$$$
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N/A

>  <Target> (77)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (77)
Free Base

>  <CAS> (77)
849217-68-1

>  <URL> (77)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C19H23N7O2

>  <MolWeight> (78)
381.43162

>  <Cat> (78)
S1134

>  <Name> (78)
AT9283

>  <Synonyms> (78)
N/A

>  <Target> (78)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (78)
Free Base

>  <CAS> (78)
896466-04-9

>  <URL> (78)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C31H43N3O8

>  <MolWeight> (79)
585.68842

>  <Cat> (79)
S1141

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

>  <Synonyms> (79)
N/A 

>  <Target> (79)
HSP

>  <Form> (79)
Free Base

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

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

$$$$

csChFnd80/12251915142D

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>  <Mol_ID> (80)
80

>  <Formula> (80)
C22H24FN5O4

>  <MolWeight> (80)
441.4554632

>  <Cat> (80)
S1138

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

>  <Synonyms> (80)
N/A 

>  <Target> (80)
VEGFR, FGFR

>  <Form> (80)
Alaninate

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

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

$$$$
17-DMAG.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (81)
81

>  <Formula> (81)
C32H49ClN4O8

>  <MolWeight> (81)
653.20646

>  <Cat> (81)
S1142

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

>  <Synonyms> (81)
NSC 707545 

>  <Target> (81)
HSP

>  <Form> (81)
Hydrochloride

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

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

$$$$
AG-490.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (82)
82

>  <Formula> (82)
C17H14N2O3

>  <MolWeight> (82)
294.30466

>  <Cat> (82)
S1143

>  <Name> (82)
AG-490 (Tyrphostin B42)

>  <Synonyms> (82)
N/A

>  <Target> (82)
JAK, EGFR

>  <Form> (82)
Free Base

>  <CAS> (82)
133550-30-8 

>  <URL> (82)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (83)
83

>  <Formula> (83)
C17H24N4O2S2

>  <MolWeight> (83)
380.52806

>  <Cat> (83)
S1145

>  <Name> (83)
SNS-032 (BMS-387032)

>  <Synonyms> (83)
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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M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C26H30FN7O3

>  <MolWeight> (84)
507.5599032

>  <Cat> (84)
S1147

>  <Name> (84)
Barasertib (AZD1152-HQPA)

>  <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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csChFnd80/12251915142D

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

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186692-46-6 

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>  <URL> (88)
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>  <Target> (89)
Microtubule Associated

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Free Base

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

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

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>  <MolWeight> (90)
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>  <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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>  <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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>  <Target> (92)
EGFR

>  <Form> (92)
Free Base

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

>  <URL> (92)
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Free Base

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167869-21-8

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c-Kit, Raf, VEGFR

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755037-03-7

>  <URL> (99)
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EGFR

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Free Base

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1214265-57-2

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 22 27  1  0  0  0  0
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  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <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
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (103)
103

>  <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
csChFnd80/12251915142D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 41 43  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <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
csChFnd80/12251915142D

 25 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (105)
105

>  <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

$$$$
Anastrozole.cdx
csChFnd80/12251915142D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C17H19N5

>  <MolWeight> (106)
293.36626

>  <Cat> (106)
S1188

>  <Name> (106)
Anastrozole

>  <Synonyms> (106)
Arimidex 

>  <Target> (106)
Aromatase

>  <Form> (106)
Free Base

>  <CAS> (106)
120511-73-1

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

$$$$
Aprepitant.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (107)
107

>  <Formula> (107)
C23H21F7N4O3

>  <MolWeight> (107)
534.4266624

>  <Cat> (107)
S1189

>  <Name> (107)
Aprepitant (MK-0869)

>  <Synonyms> (107)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (107)
Substance P

>  <Form> (107)
Free Base

>  <CAS> (107)
170729-80-3

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

$$$$
bicalutamide.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (108)
108

>  <Formula> (108)
C18H14F4N2O4S

>  <MolWeight> (108)
430.3733728

>  <Cat> (108)
S1190

>  <Name> (108)
Bicalutamide (Casodex)

>  <Synonyms> (108)
N/A 

>  <Target> (108)
Androgen Receptor, P450

>  <Form> (108)
Free Base

>  <CAS> (108)
90357-06-5

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

$$$$
Fulvestrant.cdx
csChFnd80/12251915142D

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  8 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C32H47F5O3S

>  <MolWeight> (109)
606.770796

>  <Cat> (109)
S1191

>  <Name> (109)
Fulvestrant (Faslodex)

>  <Synonyms> (109)
N/A 

>  <Target> (109)
Estrogen/progestogen Receptor

>  <Form> (109)
Free Base

>  <CAS> (109)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C21H22N4O6S

>  <MolWeight> (110)
458.48758

>  <Cat> (110)
S1192

>  <Name> (110)
Raltitrexed (Tomudex)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Free Base

>  <CAS> (110)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 10  2  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
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C24H26N4O4

>  <MolWeight> (111)
434.48764

>  <Cat> (111)
S1194

>  <Name> (111)
CUDC-101

>  <Synonyms> (111)
N/A

>  <Target> (111)
HDAC, EGFR, HER2

>  <Form> (111)
Free Base

>  <CAS> (111)
1012054-59-9

>  <URL> (111)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/12251915142D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C20H24O2

>  <MolWeight> (112)
296.40336

>  <Cat> (112)
S1196

>  <Name> (112)
Exemestane

>  <Synonyms> (112)
Aromasin

>  <Target> (112)
Aromatase

>  <Form> (112)
Free Base

>  <CAS> (112)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/12251915142D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C10H12ClN5O3

>  <MolWeight> (113)
285.68698

>  <Cat> (113)
S1199

>  <Name> (113)
Cladribine

>  <Synonyms> (113)
Leustatin

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

>  <CAS> (113)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/12251915142D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C8H12N4O4

>  <MolWeight> (114)
228.20528

>  <Cat> (114)
S1200

>  <Name> (114)
Decitabine

>  <Synonyms> (114)
Dacogen

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
Free Base

>  <CAS> (114)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/12251915142D

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    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 12  1  0  0  0  0
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 19 20  1  0  0  0  0
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 17 19  1  1  0  0  0
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  5 38  1  1  0  0  0
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 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C27H30F6N2O2

>  <MolWeight> (115)
528.5297192

>  <Cat> (115)
S1202

>  <Name> (115)
Dutasteride

>  <Synonyms> (115)
Avodart

>  <Target> (115)
5-alpha Reductase

>  <Form> (115)
Free Base

>  <CAS> (115)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/12251915142D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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 18 14  2  0  0  0  0
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M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C22H19ClN4O5

>  <MolWeight> (116)
454.86306

>  <Cat> (116)
S1207

>  <Name> (116)
Tivozanib (AV-951)

>  <Synonyms> (116)
N/A 

>  <Target> (116)
VEGFR, c-Kit, PDGFR

>  <Form> (116)
Free Base

>  <CAS> (116)
475108-18-0

>  <URL> (116)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/12251915142D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C27H30ClNO11

>  <MolWeight> (117)
579.9802

>  <Cat> (117)
S1208

>  <Name> (117)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (117)
N/A 

>  <Target> (117)
Topoisomerase

>  <Form> (117)
Hydrochloride

>  <CAS> (117)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/12251915142D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C4H3FN2O2

>  <MolWeight> (118)
130.0772232

>  <Cat> (118)
S1209

>  <Name> (118)
Adrucil (Fluorouracil)

>  <Synonyms> (118)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (118)
DNA/RNA Synthesis

>  <Form> (118)
Free Base

>  <CAS> (118)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/12251915142D

 33 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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  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C20H22N8O5

>  <MolWeight> (119)
454.43928

>  <Cat> (119)
S1210

>  <Name> (119)
Abitrexate (Methotrexate)

>  <Synonyms> (119)
Methotrexate, Rheumatrex, Trexall

>  <Target> (119)
DHFR

>  <Form> (119)
Free Base

>  <CAS> (119)
21672

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/12251915142D

 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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    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (120)
120

>  <Formula> (120)
C11H15N5O5

>  <MolWeight> (120)
297.2673

>  <Cat> (120)
S1213

>  <Name> (120)
Nelarabine (Arranon)

>  <Synonyms> (120)
Arranon

>  <Target> (120)
DNA/RNA Synthesis 

>  <Form> (120)
Free Base

>  <CAS> (120)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/12251915142D

 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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    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C10H11ClFN5O3

>  <MolWeight> (121)
303.6774432

>  <Cat> (121)
S1218

>  <Name> (121)
Clofarabine

>  <Synonyms> (121)
Clolar, Evoltra

>  <Target> (121)
DNA/RNA Synthesis

>  <Form> (121)
Free Base

>  <CAS> (121)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/12251915142D

 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
    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 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
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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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 10  5  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C22H16F3N3O2S

>  <MolWeight> (122)
443.4415496

>  <Cat> (122)
S1220

>  <Name> (122)
OSI-930

>  <Synonyms> (122)
N/A

>  <Target> (122)
c-Kit, VEGFR

>  <Form> (122)
Free Base

>  <CAS> (122)
728033-96-3

>  <URL> (122)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/12251915142D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
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 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C11H17ClN4O4

>  <MolWeight> (123)
304.73008

>  <Cat> (123)
S1222

>  <Name> (123)
Dexrazoxane Hydrochloride

>  <Synonyms> (123)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (123)
Others

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
149003-01-0

>  <URL> (123)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C27H30ClNO11

>  <MolWeight> (124)
579.9802

>  <Cat> (124)
S1223

>  <Name> (124)
Epirubicin Hydrochloride

>  <Synonyms> (124)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (124)
Topoisomerase 

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/12251915142D

 47 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C29H32O13

>  <MolWeight> (125)
588.55658

>  <Cat> (125)
S1225

>  <Name> (125)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (125)
Vepesid 

>  <Target> (125)
Topoisomerase

>  <Form> (125)
Free Base

>  <CAS> (125)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C25H31N5O4

>  <MolWeight> (126)
465.54474

>  <Cat> (126)
S1226

>  <Name> (126)
Ku-0063794

>  <Synonyms> (126)
N/A

>  <Target> (126)
mTOR 

>  <Form> (126)
Free Base

>  <CAS> (126)
938440-64-3

>  <URL> (126)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/12251915142D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
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 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C28H28ClNO4S

>  <MolWeight> (127)
510.04422

>  <Cat> (127)
S1227

>  <Name> (127)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (127)
Raloxifene Hydrochloride, keoxifene

>  <Target> (127)
Estrogen/progestogen Receptor

>  <Form> (127)
Hydrochloride

>  <CAS> (127)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/12251915142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C10H13FN5O7P

>  <MolWeight> (128)
365.2116842

>  <Cat> (128)
S1229

>  <Name> (128)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (128)
N/A 

>  <Target> (128)
DNA/RNA Synthesis

>  <Form> (128)
Phosphate

>  <CAS> (128)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/12251915142D

 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
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   10.2830    1.0509    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
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  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  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
 11 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 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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 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C23H24ClN3O5

>  <MolWeight> (129)
457.90676

>  <Cat> (129)
S1231

>  <Name> (129)
Topotecan HCl

>  <Synonyms> (129)
Hycamtin, NSC 609699

>  <Target> (129)
Topoisomerase 

>  <Form> (129)
Hydrochloride

>  <CAS> (129)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/12251915142D

 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
    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  2  0  0  0  0  0  0  0  0  0
    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
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    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.7976    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
  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> (130)
130

>  <Formula> (130)
C19H26O3

>  <MolWeight> (130)
302.40794

>  <Cat> (130)
S1233

>  <Name> (130)
2-Methoxyestradiol

>  <Synonyms> (130)
2-ME2

>  <Target> (130)
HIF

>  <Form> (130)
Free Base

>  <CAS> (130)
362-07-2

>  <URL> (130)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Letrozole

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Femara, Piroxicam 

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Aromatase 

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Free Base

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112809-51-5

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

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>  <Mol_ID> (132)
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C15H17NO2

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S1243

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Agomelatine

>  <Synonyms> (132)
Valdoxan, Melitor, Thymanax

>  <Target> (132)
5-HT Receptor

>  <Form> (132)
Free Base

>  <CAS> (132)
138112-76-2

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

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133

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C23H21N5O3S

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Amuvatinib (MP-470)

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N/A 

>  <Target> (133)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (133)
Free Base

>  <CAS> (133)
850879-09-3

>  <URL> (133)
http://www.selleckchem.com/products/MP-470.html

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134

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C12H9F3N2O2

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Leflunomide

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Arava

>  <Target> (134)
Dehydrogenase

>  <Form> (134)
Free Base

>  <CAS> (134)
75706-12-6

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

$$$$
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S1249

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JNJ-7706621

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CDK, Aurora Kinase

>  <Form> (135)
Free Base

>  <CAS> (135)
443797-96-4

>  <URL> (135)
http://www.selleckchem.com/products/JNJ-7706621.html

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   11.3915    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1051    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7179    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9590    6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4304    7.8286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3414    6.3497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8128    7.6408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985    3.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C21H16F4N4O2S

>  <MolWeight> (136)
464.4359528

>  <Cat> (136)
S1250

>  <Name> (136)
MDV3100 (Enzalutamide)

>  <Synonyms> (136)
N/A 

>  <Target> (136)
Androgen Receptor, P450

>  <Form> (136)
Free Base

>  <CAS> (136)
915087-33-1

>  <URL> (136)
http://www.selleckchem.com/products/MDV3100.html

$$$$
nepafenac.cdx
csChFnd80/12251915142D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    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
    6.3000    4.8497    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
    2.8000    3.6373    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
    2.8000    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
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    0.0000    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
    2.1000    4.8497    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  8  9  2  0  0  0  0
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  5 10  2  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C15H14N2O2

>  <MolWeight> (137)
254.28386

>  <Cat> (137)
S1255

>  <Name> (137)
Nepafenac

>  <Synonyms> (137)
Nevanac

>  <Target> (137)
COX

>  <Form> (137)
Free Base

>  <CAS> (137)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/12251915142D

 51 57  0  0  0  0  0  0  0  0999 V2000
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   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218    7.0943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6077    1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6863    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.1788    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
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 12  7  1  0  0  0  0
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 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
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 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C37H42F2N8O4

>  <MolWeight> (138)
700.7773864

>  <Cat> (138)
S1257

>  <Name> (138)
Posaconazole

>  <Synonyms> (138)
SCH56592

>  <Target> (138)
P450 (e.g. CYP17)

>  <Form> (138)
Free Base

>  <CAS> (138)
171228-49-2

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

$$$$
prasugrel.cdx
csChFnd80/12251915142D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    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> (139)
139

>  <Formula> (139)
C20H20FNO3S

>  <MolWeight> (139)
373.4411032

>  <Cat> (139)
S1258

>  <Name> (139)
Prasugrel (Effient)

>  <Synonyms> (139)
Effient, Efient, Prasita

>  <Target> (139)
P2 Receptor

>  <Form> (139)
Free Base

>  <CAS> (139)
150322-43-3

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

$$$$
s4261.cdx
csChFnd80/12251915142D

 26 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (140)
140

>  <Formula> (140)
C18H18ClMnN2O4

>  <MolWeight> (140)
416.737569

>  <Cat> (140)
S4261

>  <Name> (140)
EUK 134

>  <Synonyms> (140)
N/A

>  <Target> (140)
Beta Amyloid

>  <Form> (140)
Complex

>  <CAS> (140)
81065-76-1

>  <URL> (140)
http://www.selleckchem.com/products/euk-134.html

$$$$
Celecoxib.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (141)
141

>  <Formula> (141)
C17H14F3N3O2S

>  <MolWeight> (141)
381.3721696

>  <Cat> (141)
S1261

>  <Name> (141)
Celecoxib

>  <Synonyms> (141)
Celebrex, Celebra 

>  <Target> (141)
COX

>  <Form> (141)
Free Base

>  <CAS> (141)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (142)
142

>  <Formula> (142)
C20H17ClF4N4O4S

>  <MolWeight> (142)
520.8849928

>  <Cat> (142)
S1262

>  <Name> (142)
BMS-708163 (Avagacestat)

>  <Synonyms> (142)
N/A 

>  <Target> (142)
Gamma-secretase

>  <Form> (142)
Free Base

>  <CAS> (142)
1146699-66-2

>  <URL> (142)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (143)
143

>  <Formula> (143)
C28H41N7O3

>  <MolWeight> (143)
523.67024

>  <Cat> (143)
S1264

>  <Name> (143)
PD173074

>  <Synonyms> (143)
N/A

>  <Target> (143)
FGFR, VEGFR

>  <Form> (143)
Free Base

>  <CAS> (143)
219580-11-7

>  <URL> (143)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/12251915142D

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WYE-354

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N/A

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mTOR 

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Free Base

>  <CAS> (144)
1062169-56-5

>  <URL> (144)
http://www.selleckchem.com/products/WYE-354.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (145)
145

>  <Formula> (145)
C23H18ClF2N3O3S

>  <MolWeight> (145)
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S1267

>  <Name> (145)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (145)
RO5185426

>  <Target> (145)
Raf 

>  <Form> (145)
Free Base

>  <CAS> (145)
918504-65-1

>  <URL> (145)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Amisulpride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (146)
146

>  <Formula> (146)
C17H27N3O4S

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369.47898

>  <Cat> (146)
S1280

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Amisulpride

>  <Synonyms> (146)
Solian

>  <Target> (146)
Dopamine Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
71675-85-9

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

$$$$
Asenapine maleate.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (147)
147

>  <Formula> (147)
C21H20ClNO5

>  <MolWeight> (147)
401.8402

>  <Cat> (147)
S1283

>  <Name> (147)
Asenapine maleate

>  <Synonyms> (147)
Saphris

>  <Target> (147)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (147)
Maleate

>  <CAS> (147)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/12251915142D

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 11  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  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
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C24H29ClN2O5

>  <MolWeight> (148)
460.95046

>  <Cat> (148)
S1284

>  <Name> (148)
Benazepril hydrochloride

>  <Synonyms> (148)
Lotensin

>  <Target> (148)
RAAS

>  <Form> (148)
Hydrochloride

>  <CAS> (148)
86541-74-4

>  <URL> (148)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Celastrol.cdx
csChFnd80/12251915142D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C29H38O4

>  <MolWeight> (149)
450.60962

>  <Cat> (149)
S1290

>  <Name> (149)
Celastrol

>  <Synonyms> (149)
N/A

>  <Target> (149)
Proteasome

>  <Form> (149)
Free Base

>  <CAS> (149)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/12251915142D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  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
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 14  8  1  0  0  0  0
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 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
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 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C21H27Cl3N2O3

>  <MolWeight> (150)
461.80968

>  <Cat> (150)
S1291

>  <Name> (150)
Cetirizine Dihydrochloride

>  <Synonyms> (150)
Zyrtec, Reactine

>  <Target> (150)
Histamine Receptor

>  <Form> (150)
Dihydrochloride

>  <CAS> (150)
83881-52-1

>  <URL> (150)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Cilnidipine.cdx
csChFnd80/12251915142D

 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
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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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   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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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  4  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 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
 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
 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> (151)
151

>  <Formula> (151)
C27H28N2O7

>  <MolWeight> (151)
492.52042

>  <Cat> (151)
S1293

>  <Name> (151)
Cilnidipine

>  <Synonyms> (151)
FRC 8653 

>  <Target> (151)
Calcium Channel

>  <Form> (151)
Free Base

>  <CAS> (151)
132203-70-4

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

$$$$
Diltiazem HCl.cdx
csChFnd80/12251915142D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  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
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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> (152)
152

>  <Formula> (152)
C22H27ClN2O4S

>  <MolWeight> (152)
450.97878

>  <Cat> (152)
S1865

>  <Name> (152)
Diltiazem HCl

>  <Synonyms> (152)
RG 83606 HCl

>  <Target> (152)
Calcium Channel 

>  <Form> (152)
Hydrochloride

>  <CAS> (152)
33286-22-5 

>  <URL> (152)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/12251915142D

 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
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   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
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    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    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
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C17H22ClNO

>  <MolWeight> (153)
291.81568

>  <Cat> (153)
S1866

>  <Name> (153)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (153)
Dimedrol

>  <Target> (153)
Histamine Receptor

>  <Form> (153)
Hydrochloride

>  <CAS> (153)
147-24-0 

>  <URL> (153)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/12251915142D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  6 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  6  0  0  0
 14 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
 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
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C21H24ClNO

>  <MolWeight> (154)
341.87436

>  <Cat> (154)
S1869

>  <Name> (154)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (154)
Priligy, LY-210448 hydrochloride

>  <Target> (154)
5-HT Receptor

>  <Form> (154)
Hydrochloride

>  <CAS> (154)
129938-20-1

>  <URL> (154)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/12251915142D

 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
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    9.6075    3.1208    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
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 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> (155)
155

>  <Formula> (155)
C10H8Cl3N3O

>  <MolWeight> (155)
292.54902

>  <Cat> (155)
S3172

>  <Name> (155)
Anagrelide hydrochloride 

>  <Synonyms> (155)
N/A

>  <Target> (155)
PDE

>  <Form> (155)
Hydrochloride 

>  <CAS> (155)
58579-51-4

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

$$$$
Antipyrine.cdx
csChFnd80/12251915142D

 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> (156)
156

>  <Formula> (156)
C11H12N2O

>  <MolWeight> (156)
188.22578

>  <Cat> (156)
S3173

>  <Name> (156)
Antipyrine

>  <Synonyms> (156)
N/A 

>  <Target> (156)
COX

>  <Form> (156)
Free Base

>  <CAS> (156)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/12251915142D

 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
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    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (157)
157

>  <Formula> (157)
C18H19Cl2NO4

>  <MolWeight> (157)
384.25376

>  <Cat> (157)
S1885

>  <Name> (157)
Felodipine (Plendil)

>  <Synonyms> (157)
Renedil, Feloday 

>  <Target> (157)
NULL

>  <Form> (157)
Free Base

>  <CAS> (157)
72509-76-3

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

$$$$
Nizatidine.cdx
csChFnd80/12251915142D

 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
    6.5893   11.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6893    8.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.7888    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  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> (158)
158

>  <Formula> (158)
C12H21N5O2S2

>  <MolWeight> (158)
331.45744

>  <Cat> (158)
S1890

>  <Name> (158)
Nizatidine

>  <Synonyms> (158)
Axid

>  <Target> (158)
Histamine Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
76963-41-2

>  <URL> (158)
http://www.selleckchem.com/products/Nizatidine(Axid).html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/12251915142D

 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
  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
 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> (159)
159

>  <Formula> (159)
C10H14N2O4

>  <MolWeight> (159)
226.22916

>  <Cat> (159)
S1891

>  <Name> (159)
Carbidopa

>  <Synonyms> (159)
Lodosyn

>  <Target> (159)
Decarboxylase

>  <Form> (159)
Free Base

>  <CAS> (159)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/12251915142D

 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
    1.2082    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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> (160)
160

>  <Formula> (160)
C24H29N5O3

>  <MolWeight> (160)
435.51876

>  <Cat> (160)
S1894

>  <Name> (160)
Valsartan (Diovan)

>  <Synonyms> (160)
N/A 

>  <Target> (160)
RAAS

>  <Form> (160)
Free Base

>  <CAS> (160)
137862-53-4

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

$$$$

csChFnd80/12251915142D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    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
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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> (161)
161

>  <Formula> (161)
C24H40N8O4

>  <MolWeight> (161)
504.6256

>  <Cat> (161)
S1895

>  <Name> (161)
Dipyridamole (Persantine)

>  <Synonyms> (161)
Permole

>  <Target> (161)
PDE

>  <Form> (161)
Free Base

>  <CAS> (161)
58-32-2

>  <URL> (161)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/12251915142D

  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> (162)
162

>  <Formula> (162)
CH4N2O2

>  <MolWeight> (162)
76.05466

>  <Cat> (162)
S1896

>  <Name> (162)
Hydroxyurea (Cytodrox)

>  <Synonyms> (162)
Hydrea, Biosupressin

>  <Target> (162)
DNA/RNA Synthesis

>  <Form> (162)
Free Base

>  <CAS> (162)
127-07-1

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

$$$$
Nicotinamide.cdx
csChFnd80/12251915142D

  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> (163)
163

>  <Formula> (163)
C6H6N2O

>  <MolWeight> (163)
122.12464

>  <Cat> (163)
S1899

>  <Name> (163)
Nicotinamide (Vitamin B3)

>  <Synonyms> (163)
Niacinamide

>  <Target> (163)
Sirtuin

>  <Form> (163)
Free Base

>  <CAS> (163)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/12251915142D

 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> (164)
164

>  <Formula> (164)
C14H10Cl2NNaO2

>  <MolWeight> (164)
318.13047

>  <Cat> (164)
S1903

>  <Name> (164)
Diclofenac Sodium

>  <Synonyms> (164)
GP 45840

>  <Target> (164)
COX

>  <Form> (164)
Sodium Salt 

>  <CAS> (164)
15307-79-6

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

$$$$
Flutamide .cdx
csChFnd80/12251915142D

 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> (165)
165

>  <Formula> (165)
C11H11F3N2O3

>  <MolWeight> (165)
276.2118496

>  <Cat> (165)
S1908

>  <Name> (165)
Flutamide (Eulexin)

>  <Synonyms> (165)
Flutamin, Drogenil 

>  <Target> (165)
P450

>  <Form> (165)
Free Base

>  <CAS> (165)
13311-84-7

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/12251915142D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C24H25FNNaO4

>  <MolWeight> (166)
433.4477732

>  <Cat> (166)
S1909

>  <Name> (166)
Fluvastatin sodium (Lescol)

>  <Synonyms> (166)
Vastin

>  <Target> (166)
HMG-CoA Reductase

>  <Form> (166)
Sodium

>  <CAS> (166)
93957-55-2

>  <URL> (166)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
HALDOL (haloperidol).cdx
csChFnd80/12251915142D

 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> (167)
167

>  <Formula> (167)
C21H23ClFNO2

>  <MolWeight> (167)
375.8642232

>  <Cat> (167)
S1920

>  <Name> (167)
Haloperidol (Haldol)

>  <Synonyms> (167)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (167)
Dopamine Receptor

>  <Form> (167)
Free Base

>  <CAS> (167)
52-86-8

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

$$$$
HEDULIN (phenindione).cdx
csChFnd80/12251915142D

 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> (168)
168

>  <Formula> (168)
C15H10O2

>  <MolWeight> (168)
222.2387

>  <Cat> (168)
S1921

>  <Name> (168)
Phenindione (Rectadione)

>  <Synonyms> (168)
Dindevan, Rectadione

>  <Target> (168)
Vitamin

>  <Form> (168)
Free Base

>  <CAS> (168)
30655

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/12251915142D

 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
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   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8406    2.3003    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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 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 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
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 39 40  2  0  0  0  0
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 35 39  1  0  0  0  0
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M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C30H24N4O8

>  <MolWeight> (169)
568.53356

>  <Cat> (169)
S3057

>  <Name> (169)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (169)
N/A

>  <Target> (169)
RAAS

>  <Form> (169)
Free Base

>  <CAS> (169)
863031-21-4

>  <URL> (169)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Cilostazol.cdx
csChFnd80/12251915142D

 27 30  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  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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C20H27N5O2

>  <MolWeight> (170)
369.46068

>  <Cat> (170)
S1294

>  <Name> (170)
Cilostazol

>  <Synonyms> (170)
Pletal

>  <Target> (170)
PDE

>  <Form> (170)
Free Base

>  <CAS> (170)
73963-72-1

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

$$$$
Floxuridine.cdx
csChFnd80/12251915142D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C9H11FN2O5

>  <MolWeight> (171)
246.1924432

>  <Cat> (171)
S1299

>  <Name> (171)
Floxuridine

>  <Synonyms> (171)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (171)
DNA/RNA Synthesis

>  <Form> (171)
Free Base

>  <CAS> (171)
50-91-9

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

$$$$
1.cdx
csChFnd80/12251915142D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C18H16F2N4O2S

>  <MolWeight> (172)
390.4070464

>  <Cat> (172)
S2156

>  <Name> (172)
LY2886721

>  <Synonyms> (172)
N/A 

>  <Target> (172)
BACE

>  <Form> (172)
Free Base

>  <CAS> (172)
1262036-50-9

>  <URL> (172)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Megestrol Acetate.cdx
csChFnd80/12251915142D

 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> (173)
173

>  <Formula> (173)
C24H32O4

>  <MolWeight> (173)
384.50848

>  <Cat> (173)
S1304

>  <Name> (173)
Megestrol Acetate

>  <Synonyms> (173)
Megace, Megace ES

>  <Target> (173)
Androgen Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
595-33-5

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

$$$$
ki16425.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C23H23ClN2O5S

>  <MolWeight> (174)
474.95712

>  <Cat> (174)
S1315

>  <Name> (174)
Ki16425

>  <Synonyms> (174)
N/A

>  <Target> (174)
LPA Receptor

>  <Form> (174)
Free Base

>  <CAS> (174)
355025-24-0 

>  <URL> (174)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/12251915142D

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    6.0622    4.1951    0.0000 C   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
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10 15  2  0  0  0  0
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 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C14H8O4

>  <MolWeight> (175)
240.21092

>  <Cat> (175)
S2526

>  <Name> (175)
Alizarin

>  <Synonyms> (175)
Anthraquinonic

>  <Target> (175)
P450 (e.g. CYP17)

>  <Form> (175)
Free Base

>  <CAS> (175)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/12251915142D

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

>  <Formula> (176)
C15H20O2

>  <MolWeight> (176)
232.3181

>  <Cat> (176)
S1319

>  <Name> (176)
Costunolide

>  <Synonyms> (176)
N/A

>  <Target> (176)
Telomerase

>  <Form> (176)
Free Base

>  <CAS> (176)
553-21-9

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/12251915142D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 34 37  2  0  0  0  0
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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C24H29N5O8S

>  <MolWeight> (177)
547.58076

>  <Cat> (177)
S1324

>  <Name> (177)
Doxazosin mesylate

>  <Synonyms> (177)
Cardura, Carduran 

>  <Target> (177)
Adrenergic Receptor

>  <Form> (177)
Mesylate

>  <CAS> (177)
77883-43-3

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

$$$$
Etodolac.cdx
csChFnd80/12251915142D

 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
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  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> (178)
178

>  <Formula> (178)
C17H21NO3

>  <MolWeight> (178)
287.35354

>  <Cat> (178)
S1328

>  <Name> (178)
Etodolac (Lodine)

>  <Synonyms> (178)
Lodine, Lodine XL

>  <Target> (178)
COX
COX

>  <Form> (178)
Free Base

>  <CAS> (178)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  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  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (179)
179

>  <Formula> (179)
C13H12F2N6O

>  <MolWeight> (179)
306.2707864

>  <Cat> (179)
S1331

>  <Name> (179)
Fluconazole

>  <Synonyms> (179)
UK 49858

>  <Target> (179)
P450 (e.g. CYP17)

>  <Form> (179)
Free Base

>  <CAS> (179)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/12251915142D

 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
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (180)
180

>  <Formula> (180)
C15H14FN3O3

>  <MolWeight> (180)
303.2883632

>  <Cat> (180)
S1332

>  <Name> (180)
Flumazenil

>  <Synonyms> (180)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (180)
GABA Receptor

>  <Form> (180)
Free Base

>  <CAS> (180)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/12251915142D

 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
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    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> (181)
181

>  <Formula> (181)
C17H19ClF3NO

>  <MolWeight> (181)
345.7870696

>  <Cat> (181)
S1333

>  <Name> (181)
Fluoxetine  HCl

>  <Synonyms> (181)
Prozac, Sarafem

>  <Target> (181)
5-HT Receptor

>  <Form> (181)
Hydrochloride

>  <CAS> (181)
56296-78-7

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

$$$$
Flupirtine maleate.cdx
csChFnd80/12251915142D

 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
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C19H21FN4O6

>  <MolWeight> (182)
420.3916432

>  <Cat> (182)
S1334

>  <Name> (182)
Flupirtine maleate

>  <Synonyms> (182)
Katadolon

>  <Target> (182)
Antimetabolites

>  <Form> (182)
Maleate

>  <CAS> (182)
75507-68-5

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

$$$$
Genistein.cdx
csChFnd80/12251915142D

 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
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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C15H10O5

>  <MolWeight> (183)
270.2369

>  <Cat> (183)
S1342

>  <Name> (183)
Genistein

>  <Synonyms> (183)
N/A

>  <Target> (183)
Topoisomerase
EGFR

>  <Form> (183)
Free Base

>  <CAS> (183)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/12251915142D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
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 14  1  1  0  0  0  0
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M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C20H24O10

>  <MolWeight> (184)
424.39856

>  <Cat> (184)
S1343

>  <Name> (184)
Ginkgolide B

>  <Synonyms> (184)
BN 52021 

>  <Target> (184)
PAFR

>  <Form> (184)
Free Base

>  <CAS> (184)
15291-77-7

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

$$$$
Glimepiride.cdx
csChFnd80/12251915142D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 29 33  2  0  0  0  0
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M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C24H34N4O5S

>  <MolWeight> (185)
490.61556

>  <Cat> (185)
S1344

>  <Name> (185)
Glimepiride

>  <Synonyms> (185)
Amaryl, Glista OD

>  <Target> (185)
DPP-4

>  <Form> (185)
Free Base

>  <CAS> (185)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/12251915142D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C18H14N6O2

>  <MolWeight> (186)
346.34276

>  <Cat> (186)
S1352

>  <Name> (186)
TG100-115

>  <Synonyms> (186)
N/A

>  <Target> (186)
PI3K

>  <Form> (186)
Free Base

>  <CAS> (186)
677297-51-7

>  <URL> (186)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C16H14F3N3O2S

>  <MolWeight> (187)
369.3614696

>  <Cat> (187)
S1354

>  <Name> (187)
Lansoprazole

>  <Synonyms> (187)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (187)
Proton Pump

>  <Form> (187)
Free Base

>  <CAS> (187)
103577-45-3

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

$$$$
Levetiracetam.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C8H14N2O2

>  <MolWeight> (188)
170.20896

>  <Cat> (188)
S1356

>  <Name> (188)
Levetiracetam

>  <Synonyms> (188)
UCB-L059, SIB-S1

>  <Target> (188)
Calcium Channel

>  <Form> (188)
Free Base

>  <CAS> (188)
102767-28-2

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C22H23ClN2O2

>  <MolWeight> (189)
382.88322

>  <Cat> (189)
S1358

>  <Name> (189)
Loratadine

>  <Synonyms> (189)
Alavert, Claritin

>  <Target> (189)
Histamine Receptor

>  <Form> (189)
Free Base

>  <CAS> (189)
79794-75-5

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

$$$$
mgcd265.cdx
csChFnd80/12251915142D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (190)
190

>  <Formula> (190)
C26H20FN5O2S2

>  <MolWeight> (190)
517.5977032

>  <Cat> (190)
S1361

>  <Name> (190)
MGCD-265

>  <Synonyms> (190)
N/A

>  <Target> (190)
c-Met, VEGFR, Tie-2 

>  <Form> (190)
Free Base

>  <CAS> (190)
875337-44-3

>  <URL> (190)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (191)
191

>  <Formula> (191)
C21H24NNaO8S

>  <MolWeight> (191)
473.47193

>  <Cat> (191)
S1362

>  <Name> (191)
Rigosertib (ON-01910)

>  <Synonyms> (191)
ON-01910

>  <Target> (191)
PLK

>  <Form> (191)
Sodium Salt

>  <CAS> (191)
1225497-78-8

>  <URL> (191)
http://www.selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (192)
192

>  <Formula> (192)
C24H18F3N3O4

>  <MolWeight> (192)
469.4126296

>  <Cat> (192)
S1363

>  <Name> (192)
Ki8751

>  <Synonyms> (192)
N/A

>  <Target> (192)
VEGFR, c-Kit, PDGFR

>  <Form> (192)
Free Base

>  <CAS> (192)
228559-41-9

>  <URL> (192)
http://www.selleckchem.com/products/Ki8751.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (193)
193

>  <Formula> (193)
C22H19Cl3N8

>  <MolWeight> (193)
501.79886

>  <Cat> (193)
S2924

>  <Name> (193)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (193)
N/A

>  <Target> (193)
PI3K/Akt/mTOR

>  <Form> (193)
Hydrochloride

>  <CAS> (193)
252917-06-9 (free base)

>  <URL> (193)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (194)
194

>  <Formula> (194)
C17H19FN4O5S

>  <MolWeight> (194)
410.4199632

>  <Cat> (194)
S1366

>  <Name> (194)
BMS-707035

>  <Synonyms> (194)
N/A

>  <Target> (194)
Integrase

>  <Form> (194)
Free Base

>  <CAS> (194)
729607-74-3

>  <URL> (194)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/12251915142D

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 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
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 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C37H48N4O5

>  <MolWeight> (195)
628.80082

>  <Cat> (195)
S1380

>  <Name> (195)
Lopinavir (ABT-378)

>  <Synonyms> (195)
ABT-378

>  <Target> (195)
HIV Protease

>  <Form> (195)
Free Base

>  <CAS> (195)
192725-17-0

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/12251915142D

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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C18H21ClN2

>  <MolWeight> (196)
300.82574

>  <Cat> (196)
S1382

>  <Name> (196)
Mianserin HCl

>  <Synonyms> (196)
ORG GB-94 HCl

>  <Target> (196)
Histamine Receptor(HT receptor)

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
21535-47-7

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

$$$$
Mosapride citrate.cdx
csChFnd80/12251915142D

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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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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C27H33ClFN3O10

>  <MolWeight> (197)
614.0164232

>  <Cat> (197)
S1385

>  <Name> (197)
Mosapride citrate

>  <Synonyms> (197)
TAK-370, AS-4370, Gasmot

>  <Target> (197)
5-HT Receptor

>  <Form> (197)
Citrate

>  <CAS> (197)
112885-42-4

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C21H25N5O8S2

>  <MolWeight> (198)
539.5819

>  <Cat> (198)
S1386

>  <Name> (198)
Nafamostat mesylate

>  <Synonyms> (198)
Futhan, FUT-175

>  <Target> (198)
Proteasome

>  <Form> (198)
Dimesylate

>  <CAS> (198)
82956-11-4

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

$$$$
Naftopidil.cdx
csChFnd80/12251915142D

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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  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
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 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
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 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> (199)
199

>  <Formula> (199)
C24H30Cl2N2O3

>  <MolWeight> (199)
465.4126

>  <Cat> (199)
S1387

>  <Name> (199)
Naftopidil Dihydrochloride

>  <Synonyms> (199)
Flivas, KT-611, Avishot 

>  <Target> (199)
Adrenergic Receptor

>  <Form> (199)
Dihydrochloride

>  <CAS> (199)
57149-08-3

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

$$$$
Omeprazole.cdx
csChFnd80/12251915142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    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  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 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  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
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C17H19N3O3S

>  <MolWeight> (200)
345.41606

>  <Cat> (200)
S1389

>  <Name> (200)
Omeprazole (Prilosec)

>  <Synonyms> (200)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (200)
Proton Pump, ATPase

>  <Form> (200)
Free Base

>  <CAS> (200)
73590-58-6

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

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/12251915142D

 23 25  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
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    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C18H20ClN3O

>  <MolWeight> (201)
329.8239

>  <Cat> (201)
S1390

>  <Name> (201)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (201)
Ondemet, Emeset, Emetron

>  <Target> (201)
5-HT Receptor

>  <Form> (201)
Hydrochloride

>  <CAS> (201)
99614-01-4

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

$$$$
Pelitinib.cdx
csChFnd80/12251915142D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   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
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    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
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   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  2  0  0  0  0
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 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 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
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C24H23ClFN5O2

>  <MolWeight> (202)
467.9231232

>  <Cat> (202)
S1392

>  <Name> (202)
Pelitinib (EKB-569)

>  <Synonyms> (202)
WAY-EKB 569

>  <Target> (202)
EGFR

>  <Form> (202)
Free Base

>  <CAS> (202)
257933-82-7

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

$$$$
Pizotifen malate.cdx
csChFnd80/12251915142D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  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  3  1  0  0  0  0
  1 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
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C23H27NO5S

>  <MolWeight> (203)
429.52918

>  <Cat> (203)
S1394

>  <Name> (203)
Pizotifen malate

>  <Synonyms> (203)
BC-105

>  <Target> (203)
5-HT Receptor

>  <Form> (203)
Malate

>  <CAS> (203)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C14H12O3

>  <MolWeight> (204)
228.24328

>  <Cat> (204)
S1396

>  <Name> (204)
Resveratrol

>  <Synonyms> (204)
N/A

>  <Target> (204)
Sirtuin

>  <Form> (204)
Free Base

>  <CAS> (204)
501-36-0

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

$$$$
Rocuronium bromide.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C32H53BrN2O4

>  <MolWeight> (205)
609.67822

>  <Cat> (205)
S1397

>  <Name> (205)
Rocuronium bromide

>  <Synonyms> (205)
Zemuron, Esmeron

>  <Target> (205)
AChR

>  <Form> (205)
Bromide

>  <CAS> (205)
119302-91-9

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

$$$$
Tenofovir(PMPA).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C9H14N5O4P

>  <MolWeight> (206)
287.212321

>  <Cat> (206)
S1401

>  <Name> (206)
Tenofovir (Viread)

>  <Synonyms> (206)
Viread

>  <Target> (206)
Reverse Transcriptase

>  <Form> (206)
Free Base

>  <CAS> (206)
147127-20-6

>  <URL> (206)
http://www.selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/12251915142D

 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> (207)
207

>  <Formula> (207)
C20H19BrN4O3

>  <MolWeight> (207)
443.29386

>  <Cat> (207)
S1130

>  <Name> (207)
YM155 (Sepantronium Bromide)

>  <Synonyms> (207)
N/A

>  <Target> (207)
Survivin

>  <Form> (207)
Bromide

>  <CAS> (207)
781661-94-7

>  <URL> (207)
http://www.selleckchem.com/products/YM155.html

$$$$
Trilostane.cdx
csChFnd80/12251915142D

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  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  3  0  0  0  0
  2 20  1  0  0  0  0
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  4 22  1  6  0  0  0
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  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C20H27NO3

>  <MolWeight> (208)
329.43328

>  <Cat> (208)
S1404

>  <Name> (208)
Trilostane

>  <Synonyms> (208)
Vetoryl

>  <Target> (208)
Dehydrogenase

>  <Form> (208)
Free Base

>  <CAS> (208)
13647-35-3

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

$$$$
Vecuronium Bromide.cdx
csChFnd80/12251915142D

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0268    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7637   10.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9448    4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755    2.2942    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
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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
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 12  7  1  0  0  0  0
  7  4  1  1  0  0  0
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 23 18  1  0  0  0  0
  8 24  1  6  0  0  0
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 25 27  2  0  0  0  0
 11 28  1  1  0  0  0
 10 29  1  6  0  0  0
 16 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 17 33  1  6  0  0  0
 23 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 22 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 38  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C34H57BrN2O4

>  <MolWeight> (209)
637.73138

>  <Cat> (209)
S1405

>  <Name> (209)
Vecuronium Bromide

>  <Synonyms> (209)
Norcuron, Org NC 45

>  <Target> (209)
AChR

>  <Form> (209)
Bromide

>  <CAS> (209)
50700-72-6

>  <URL> (209)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
Alfuzosin HCl.cdx
csChFnd80/12251915142D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C19H28ClN5O4

>  <MolWeight> (210)
425.90972

>  <Cat> (210)
S1409

>  <Name> (210)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (210)
Uroxatral

>  <Target> (210)
Adrenergic Receptor

>  <Form> (210)
Hydrochloride

>  <CAS> (210)
81403-68-1

>  <URL> (210)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/12251915142D

 26 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
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    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    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
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  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  2  0  0  0  0
 13 14  1  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  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 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> (211)
211

>  <Formula> (211)
C16H18ClNO6S2

>  <MolWeight> (211)
419.90022

>  <Cat> (211)
S1415

>  <Name> (211)
Clopidogrel (Plavix)

>  <Synonyms> (211)
Iscover 

>  <Target> (211)
P2 Receptor

>  <Form> (211)
Sulfate

>  <CAS> (211)
120202-66-6

>  <URL> (211)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
Droxinostat.cdx
csChFnd80/12251915142D

 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
    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    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   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
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C11H14ClNO3

>  <MolWeight> (212)
243.68676

>  <Cat> (212)
S1422

>  <Name> (212)
Droxinostat

>  <Synonyms> (212)
N/A

>  <Target> (212)
HDAC 

>  <Form> (212)
Free Base

>  <CAS> (212)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/12251915142D

 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
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    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
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   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    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> (213)
213

>  <Formula> (213)
C24H35Cl2N3O4

>  <MolWeight> (213)
500.4584

>  <Cat> (213)
S1425

>  <Name> (213)
Ranolazine dihydrochloride

>  <Synonyms> (213)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (213)
Calcium Channel

>  <Form> (213)
Dihydrochloride

>  <CAS> (213)
95635-56-6

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

$$$$
Repaglinide.cdx
csChFnd80/12251915142D

 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
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    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   13.2989    2.0976    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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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  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
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 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> (214)
214

>  <Formula> (214)
C27H36N2O4

>  <MolWeight> (214)
452.58574

>  <Cat> (214)
S1426

>  <Name> (214)
Repaglinide

>  <Synonyms> (214)
Prandin, GlucoNorm, NovoNorm

>  <Target> (214)
Potassium Channel

>  <Form> (214)
Free Base

>  <CAS> (214)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/12251915142D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5737    4.8413    0.0000 C   0  0  3  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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  1  8  1  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
 12 13  1  0  0  0  0
 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> (215)
215

>  <Formula> (215)
C16H21NO3

>  <MolWeight> (215)
275.34284

>  <Cat> (215)
S1430

>  <Name> (215)
Rolipram

>  <Synonyms> (215)
N/A

>  <Target> (215)
PDE

>  <Form> (215)
Free Base

>  <CAS> (215)
61413-54-5

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

$$$$
A 922500.cdx
csChFnd80/12251915142D

 32 35  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    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 10  1  0  0  0  0
 14 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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 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
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 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C26H24N2O4

>  <MolWeight> (216)
428.47976

>  <Cat> (216)
S2674

>  <Name> (216)
A 922500

>  <Synonyms> (216)
N/A

>  <Target> (216)
Diacylglycerol Acyltransferase 1

>  <Form> (216)
Free Base

>  <CAS> (216)
959122-11-3

>  <URL> (216)
http://www.selleckchem.com/products/a-922500.html

$$$$
Sildenafil citrate.cdx
csChFnd80/12251915142D

 46 48  0  0  0  0  0  0  0  0999 V2000
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    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
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
  7 10  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 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
  5 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  1  0  0  0  0
 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> (217)
217

>  <Formula> (217)
C28H38N6O11S

>  <MolWeight> (217)
666.69992

>  <Cat> (217)
S1431

>  <Name> (217)
Sildenafil citrate

>  <Synonyms> (217)
Viagra, Revatio 

>  <Target> (217)
PDE

>  <Form> (217)
Citrate

>  <CAS> (217)
171599-83-0

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

$$$$

csChFnd80/12251915142D

 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> (218)
218

>  <Formula> (218)
C18H27N3O6S

>  <MolWeight> (218)
413.48848

>  <Cat> (218)
S1432

>  <Name> (218)
Sumatriptan succinate

>  <Synonyms> (218)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (218)
5-HT Receptor

>  <Form> (218)
Succinate

>  <CAS> (218)
103628-48-4

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

$$$$
Topiramate.cdx
csChFnd80/12251915142D

 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
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (219)
219

>  <Formula> (219)
C12H21NO8S

>  <MolWeight> (219)
339.36204

>  <Cat> (219)
S1438

>  <Name> (219)
Topiramate

>  <Synonyms> (219)
Topamax

>  <Target> (219)
Carbonic Anhydrase

>  <Form> (219)
Free Base

>  <CAS> (219)
97240-79-4

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

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/12251915142D

 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
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (220)
220

>  <Formula> (220)
C17H28ClNO2

>  <MolWeight> (220)
313.86272

>  <Cat> (220)
S1441

>  <Name> (220)
Venlafaxine HCl

>  <Synonyms> (220)
Effexor, Efexor 

>  <Target> (220)
5-HT Receptor

>  <Form> (220)
Hydrochloride

>  <CAS> (220)
99300-78-4

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

$$$$
Voriconazole.cdx
csChFnd80/12251915142D

 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
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 14  2  0  0  0  0
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 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C16H14F3N5O

>  <MolWeight> (221)
349.3104696

>  <Cat> (221)
S1442

>  <Name> (221)
Voriconazole

>  <Synonyms> (221)
Vfend

>  <Target> (221)
P450

>  <Form> (221)
Free Base

>  <CAS> (221)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/12251915142D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 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> (222)
222

>  <Formula> (222)
C11H12N2O2S

>  <MolWeight> (222)
236.29018

>  <Cat> (222)
S1443

>  <Name> (222)
Zileuton

>  <Synonyms> (222)
ZYFLO

>  <Target> (222)
Lipoxygenase

>  <Form> (222)
Free Base

>  <CAS> (222)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/12251915142D

 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
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   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
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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
  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> (223)
223

>  <Formula> (223)
C21H22Cl2N4OS

>  <MolWeight> (223)
449.39658

>  <Cat> (223)
S1444

>  <Name> (223)
Ziprasidone hydrochloride

>  <Synonyms> (223)
Geodon, Zeldox

>  <Target> (223)
5-HT Receptor,Dopamine Receptor

>  <Form> (223)
Hydrochloride

>  <CAS> (223)
122883-93-6

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/12251915142D

 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
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   10.8909    7.6879    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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  4  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 14  8  1  0  0  0  0
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 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
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 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
 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
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 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> (224)
224

>  <Formula> (224)
C31H31ClFN7O2

>  <MolWeight> (224)
588.0749432

>  <Cat> (224)
S1451

>  <Name> (224)
Aurora A Inhibitor I

>  <Synonyms> (224)
N/A

>  <Target> (224)
Aurora Kinase

>  <Form> (224)
Free Base

>  <CAS> (224)
1158838-45-9

>  <URL> (224)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/12251915142D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C30H33ClN4O2

>  <MolWeight> (225)
517.06162

>  <Cat> (225)
S1452

>  <Name> (225)
Ispinesib (SB-715992)

>  <Synonyms> (225)
N/A 

>  <Target> (225)
Kinesin

>  <Form> (225)
Free Base

>  <CAS> (225)
336113-53-2

>  <URL> (225)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (226)
226

>  <Formula> (226)
C27H22Cl2N4O

>  <MolWeight> (226)
489.39578

>  <Cat> (226)
S1453

>  <Name> (226)
Tipifarnib (Zarnestra)

>  <Synonyms> (226)
R115777

>  <Target> (226)
Farnesyltransferase, Ras

>  <Form> (226)
Free Base

>  <CAS> (226)
192185-72-1

>  <URL> (226)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
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>  <Mol_ID> (227)
227

>  <Formula> (227)
C28H35N7O2

>  <MolWeight> (227)
501.6232

>  <Cat> (227)
S1454

>  <Name> (227)
PHA-680632

>  <Synonyms> (227)
N/A

>  <Target> (227)
Aurora Kinase

>  <Form> (227)
Free Base

>  <CAS> (227)
398493-79-3

>  <URL> (227)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
SB207499.cdx
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>  <Mol_ID> (228)
228

>  <Formula> (228)
C20H25NO4

>  <MolWeight> (228)
343.4168

>  <Cat> (228)
S1455

>  <Name> (228)
Cilomilast (SB-207499)

>  <Synonyms> (228)
N/A 

>  <Target> (228)
PDE

>  <Form> (228)
Free Base

>  <CAS> (228)
153259-65-5

>  <URL> (228)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

$$$$
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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> (229)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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csChFnd80/12251915142D

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C15H13N5OS

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S1459

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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> (230)
http://www.selleckchem.com/products/Thiazovivin.html

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sp600125.cdx
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N/A

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JNK

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Free Base

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129-56-6

>  <URL> (231)
http://www.selleckchem.com/products/SP600125.html

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csChFnd80/12251915142D

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232

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C19H16N2O5

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Roxadustat (FG-4592)

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N/A 

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HIF

>  <Form> (232)
Free Base

>  <CAS> (232)
808118-40-3

>  <URL> (232)
http://www.selleckchem.com/products/fg-4592.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/12251915142D

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233

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C18H18N2O3

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S1470

>  <Name> (233)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (233)
NSC 702827

>  <Target> (233)
VEGFR, PDGFR , FGFR 

>  <Form> (233)
Free Base

>  <CAS> (233)
252916-29-3

>  <URL> (233)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
FCE28073.cdx
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234

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C18H23FN2O5S

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S1472

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Safinamide Mesylate (FCE28073)

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

>  <Target> (234)
MAO

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>  <Mol_ID> (239)
239

>  <Formula> (239)
C40H50N8O6

>  <MolWeight> (239)
738.875

>  <Cat> (239)
S1482

>  <Name> (239)
Daclatasvir (BMS-790052)

>  <Synonyms> (239)
N/A

>  <Target> (239)
HCV Protease

>  <Form> (239)
Free Base

>  <CAS> (239)
1009119-64-5

>  <URL> (239)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C24H27FN2O4

>  <MolWeight> (240)
426.4805832

>  <Cat> (240)
S1483

>  <Name> (240)
Iloperidone (Fanapt)

>  <Synonyms> (240)
Fanapta, Zomaril 

>  <Target> (240)
5-HT Receptor

>  <Form> (240)
Free Base

>  <CAS> (240)
133454-47-4

>  <URL> (240)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
MC-1568.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (241)
241

>  <Formula> (241)
C17H15FN2O3

>  <MolWeight> (241)
314.3110032

>  <Cat> (241)
S1484

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MC1568

>  <Synonyms> (241)
N/A

>  <Target> (241)
HDAC 

>  <Form> (241)
Free Base

>  <CAS> (241)
852475-26-4

>  <URL> (241)
http://www.selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C22H20N2O5S

>  <MolWeight> (242)
424.4696

>  <Cat> (242)
S1485

>  <Name> (242)
HMN-214

>  <Synonyms> (242)
N/A

>  <Target> (242)
PLK 

>  <Form> (242)
Free Base

>  <CAS> (242)
173529-46-9 

>  <URL> (242)
http://www.selleckchem.com/products/HMN-214.html

$$$$
AEE-788.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (243)
243

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N/A 

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EGFR, Flt, VEGFR, HER2

>  <Form> (243)
Free Base

>  <CAS> (243)
497839-62-0

>  <URL> (243)
http://www.selleckchem.com/products/AEE788.html

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>  <Mol_ID> (244)
244

>  <Formula> (244)
C19H31N5O2

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361.48174

>  <Cat> (244)
S1487

>  <Name> (244)
PHA-793887

>  <Synonyms> (244)
N/A

>  <Target> (244)
CDK

>  <Form> (244)
Free Base

>  <CAS> (244)
718630-59-2

>  <URL> (244)
http://www.selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/12251915142D

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245

>  <Formula> (245)
C14H16ClN3O4S2

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389.87754

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S1489

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PIK-93

>  <Synonyms> (245)
N/A

>  <Target> (245)
PI3K, VEGFR

>  <Form> (245)
Free Base

>  <CAS> (245)
593960-11-3

>  <URL> (245)
http://www.selleckchem.com/products/PIK-93.html

$$$$
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>  <Mol_ID> (246)
246

>  <Formula> (246)
C29H27F3N6O

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>  <Cat> (246)
S1490

>  <Name> (246)
Ponatinib (AP24534)

>  <Synonyms> (246)
N/A 

>  <Target> (246)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (246)
Free Base

>  <CAS> (246)
943319-70-8

>  <URL> (246)
http://www.selleckchem.com/products/AP24534.html

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    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C10H12FN5O4

>  <MolWeight> (247)
285.2317832

>  <Cat> (247)
S1491

>  <Name> (247)
Fludarabine (Fludara)

>  <Synonyms> (247)
F-ara-A, NSC 118218 

>  <Target> (247)
STAT, DNA/RNA Synthesis

>  <Form> (247)
Free Base

>  <CAS> (247)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/12251915142D

 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> (248)
248

>  <Formula> (248)
C23H31NO7

>  <MolWeight> (248)
433.49474

>  <Cat> (248)
S1501

>  <Name> (248)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (248)
CellCept, RS 61443, TM-MMF

>  <Target> (248)
Dehydrogenase

>  <Form> (248)
Free Base

>  <CAS> (248)
128794-94-5

>  <URL> (248)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/12251915142D

 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> (249)
249

>  <Formula> (249)
C10H14N4O4

>  <MolWeight> (249)
254.24256

>  <Cat> (249)
S1504

>  <Name> (249)
Dyphylline (Dilor)

>  <Synonyms> (249)
Neothylline, Lufyllin, diprophylline

>  <Target> (249)
PDE

>  <Form> (249)
Free Base

>  <CAS> (249)
479-18-5

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

$$$$
CIALIS (tadalafil).cdx
csChFnd80/12251915142D

 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> (250)
250

>  <Formula> (250)
C22H19N3O4

>  <MolWeight> (250)
389.40396

>  <Cat> (250)
S1512

>  <Name> (250)
Tadalafil (Cialis)

>  <Synonyms> (250)
IC 351

>  <Target> (250)
PDE

>  <Form> (250)
Free Base

>  <CAS> (250)
171596-29-5

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

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/12251915142D

 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
   10.2682    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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>  <Mol_ID> (251)
251

>  <Formula> (251)
C62H111N11O12

>  <MolWeight> (251)
1202.61124

>  <Cat> (251)
S1514

>  <Name> (251)
Cyclosporine (Neoral)

>  <Synonyms> (251)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (251)
phosphatase

>  <Form> (251)
Free Base

>  <CAS> (251)
79217-60-0

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

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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C20H30N4O2

>  <MolWeight> (252)
358.4778

>  <Cat> (252)
S1515

>  <Name> (252)
SB939 (Pracinostat)

>  <Synonyms> (252)
N/A 

>  <Target> (252)
HDAC

>  <Form> (252)
Free Base

>  <CAS> (252)
929016-96-6

>  <URL> (252)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (253)
253

>  <Formula> (253)
C24H22O6

>  <MolWeight> (253)
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>  <Cat> (253)
S2238

>  <Name> (253)
Palomid 529

>  <Synonyms> (253)
P529

>  <Target> (253)
mTOR

>  <Form> (253)
Free Base

>  <CAS> (253)
914913-88-5

>  <URL> (253)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
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844442-38-2

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

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955365-80-7

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

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258

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>  <Target> (258)
Proton Pump

>  <Form> (258)
Free Base

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13463-41-7

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

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A-966492

>  <Synonyms> (259)
N/A

>  <Target> (259)
PARP

>  <Form> (259)
Free Base

>  <CAS> (259)
934162-61-5

>  <URL> (259)
http://www.selleckchem.com/products/A-966492.html

$$$$
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>  <Mol_ID> (260)
260

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Hesperadin

>  <Synonyms> (260)
N/A

>  <Target> (260)
Aurora Kinase

>  <Form> (260)
Free Base

>  <CAS> (260)
422513-13-1

>  <URL> (260)
http://www.selleckchem.com/products/Hesperadin.html

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>  <Mol_ID> (261)
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MEK 

>  <Form> (261)
Free Base

>  <CAS> (261)
1094614-84-2

>  <URL> (261)
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   10.5291    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C27H28N4O2

>  <MolWeight> (262)
440.53682

>  <Cat> (262)
S1531

>  <Name> (262)
BIX 02189

>  <Synonyms> (262)
N/A

>  <Target> (262)
MEK 

>  <Form> (262)
Free Base

>  <CAS> (262)
1094614-85-3

>  <URL> (262)
http://www.selleckchem.com/products/BIX-02189.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C15H23ClN2O

>  <MolWeight> (263)
282.80892

>  <Cat> (263)
S3140

>  <Name> (263)
Milnacipran HCl

>  <Synonyms> (263)
N/A

>  <Target> (263)
5-HT Receptor

>  <Form> (263)
HCl

>  <CAS> (263)
101152-94-7

>  <URL> (263)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/12251915142D

 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
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C28H31BrN2O2

>  <MolWeight> (264)
507.46194

>  <Cat> (264)
S3144

>  <Name> (264)
Darifenacin HBr

>  <Synonyms> (264)
N/A 

>  <Target> (264)
AChR

>  <Form> (264)
HBr

>  <CAS> (264)
133099-07-7

>  <URL> (264)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/12251915142D

  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> (265)
265

>  <Formula> (265)
C4H4N2OS

>  <MolWeight> (265)
128.15236

>  <Cat> (265)
S3100

>  <Name> (265)
2-Thiouracil

>  <Synonyms> (265)
N/A 

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <CAS> (265)
141-90-2

>  <URL> (265)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C17H19FN4O2S

>  <MolWeight> (266)
362.4217632

>  <Cat> (266)
S1532

>  <Name> (266)
AZD7762

>  <Synonyms> (266)
N/A

>  <Target> (266)
Chk

>  <Form> (266)
Free Base

>  <CAS> (266)
860352-01-8

>  <URL> (266)
http://www.selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (267)
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R406(free base)

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N/A

>  <Target> (267)
Syk 

>  <Form> (267)
Free Base

>  <CAS> (267)
841290-80-0

>  <URL> (267)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (268)
268

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C17H14O4

>  <MolWeight> (268)
282.29066

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S1537

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DMXAA (Vadimezan)

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AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

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VDA

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Free Base

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117570-53-3

>  <URL> (268)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C16H16N2O3S

>  <MolWeight> (269)
316.37484

>  <Cat> (269)
S1547

>  <Name> (269)
Febuxostat (Uloric)

>  <Synonyms> (269)
Adenuric

>  <Target> (269)
Others

>  <Form> (269)
Free Base

>  <CAS> (269)
144060-53-7

>  <URL> (269)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/12251915142D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (270)
270

>  <Formula> (270)
C21H25ClO6

>  <MolWeight> (270)
408.8726

>  <Cat> (270)
S1548

>  <Name> (270)
Dapagliflozin

>  <Synonyms> (270)
BMS-512148

>  <Target> (270)
SGLT 

>  <Form> (270)
Free Base

>  <CAS> (270)
461432-26-8

>  <URL> (270)
http://www.selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/12251915142D

 25 28  0  0  0  0  0  0  0  0999 V2000
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271

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C19H18N4O2

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S1550

>  <Name> (271)
Pimobendan (Vetmedin)

>  <Synonyms> (271)
Acardi, pimobendane

>  <Target> (271)
PDE

>  <Form> (271)
Free Base

>  <CAS> (271)
74150-27-9

>  <URL> (271)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (272)
272

>  <Formula> (272)
C22H25Cl2N3O

>  <MolWeight> (272)
418.3594

>  <Cat> (272)
S2552

>  <Name> (272)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (272)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (272)
Histamine Receptor

>  <Form> (272)
Hydrochloride

>  <CAS> (272)
79307-93-0

>  <URL> (272)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C38H69NO13

>  <MolWeight> (273)
747.95336

>  <Cat> (273)
S2555

>  <Name> (273)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (273)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (273)
P450

>  <Form> (273)
Free Base

>  <CAS> (273)
81103-11-9

>  <URL> (273)
http://www.selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (274)
274

>  <Formula> (274)
C25H31N5O4

>  <MolWeight> (274)
465.54474

>  <Cat> (274)
S1555

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AZD8055

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N/A 

>  <Target> (274)
mTOR

>  <Form> (274)
Free Base

>  <CAS> (274)
1009298-09-2

>  <URL> (274)
http://www.selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (275)
275

>  <Formula> (275)
C13H13ClN2O

>  <MolWeight> (275)
248.70812

>  <Cat> (275)
S1541

>  <Name> (275)
EX 527

>  <Synonyms> (275)
SEN0014196

>  <Target> (275)
Sirtuin

>  <Form> (275)
Free Base

>  <CAS> (275)
49843-98-3

>  <URL> (275)
http://www.selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/12251915142D

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>  <Form> (276)
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>  <CAS> (276)
1191951-57-1

>  <URL> (276)
http://www.selleckchem.com/products/PHT-427.html

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N/A 

>  <Target> (277)
VEGFR, PDGFR

>  <Form> (277)
Free Base

>  <CAS> (277)
286370-15-8

>  <URL> (277)
http://www.selleckchem.com/products/KRN-633.html

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278

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AT7867

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N/A

>  <Target> (278)
Akt, S6 kinase

>  <Form> (278)
Free Base

>  <CAS> (278)
857531-00-1

>  <URL> (278)
http://www.selleckchem.com/products/AT7867.html

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c-Met

>  <Form> (279)
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>  <CAS> (279)
1025720-94-8

>  <URL> (279)
http://www.selleckchem.com/products/BMS-777607.html

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>  <Mol_ID> (280)
280

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C13H11N3O4

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S1567

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Pomalidomide

>  <Synonyms> (280)
CC-4047

>  <Target> (280)
TNF-alpha, COX

>  <Form> (280)
Free Base

>  <CAS> (280)
19171-19-8

>  <URL> (280)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (281)
281

>  <Formula> (281)
C16H13BrF3IN2O4

>  <MolWeight> (281)
561.0890996

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S1568

>  <Name> (281)
PD318088

>  <Synonyms> (281)
N/A

>  <Target> (281)
MEK 

>  <Form> (281)
Free Base

>  <CAS> (281)
391210-00-7 

>  <URL> (281)
http://www.selleckchem.com/products/PD318088.html

$$$$
KU-60019.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (282)
282

>  <Formula> (282)
C30H33N3O5S

>  <MolWeight> (282)
547.66512

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S1570

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KU-60019

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N/A

>  <Target> (282)
ATM 

>  <Form> (282)
Free Base

>  <CAS> (282)
925701-49-1

>  <URL> (282)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (283)
283

>  <Formula> (283)
C22H33ClN6

>  <MolWeight> (283)
416.99062

>  <Cat> (283)
S1572

>  <Name> (283)
BS-181 HCl

>  <Synonyms> (283)
N/A

>  <Target> (283)
CDK 

>  <Form> (283)
Hydrochloride

>  <CAS> (283)
1397219-81-6

>  <URL> (283)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (284)
284

>  <Formula> (284)
C14H18ClN3O2S

>  <MolWeight> (284)
327.82962

>  <Cat> (284)
S1573

>  <Name> (284)
Fasudil HCl (HA-1077)

>  <Synonyms> (284)
AT-877 

>  <Target> (284)
ROCK

>  <Form> (284)
Hydrochloride

>  <CAS> (284)
105628-07-7

>  <URL> (284)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/12251915142D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 38 14  1  0  0  0  0
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M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C31H37N5O3

>  <MolWeight> (285)
527.65718

>  <Cat> (285)
S1574

>  <Name> (285)
BIRB 796 (Doramapimod)

>  <Synonyms> (285)
N/A

>  <Target> (285)
p38 MAPK

>  <Form> (285)
Free Base

>  <CAS> (285)
285983-48-4

>  <URL> (285)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/12251915142D

 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
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    6.0580    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> (286)
286

>  <Formula> (286)
C26H21N3O2S

>  <MolWeight> (286)
439.52884

>  <Cat> (286)
S1577

>  <Name> (286)
Tie2 kinase inhibitor

>  <Synonyms> (286)
N/A

>  <Target> (286)
Tie-2

>  <Form> (286)
Free Base

>  <CAS> (286)
948557-43-5

>  <URL> (286)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/12251915142D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C24H20N6O3

>  <MolWeight> (287)
440.454

>  <Cat> (287)
S1578

>  <Name> (287)
Candesartan (Atacand)

>  <Synonyms> (287)
Atacand, Blopress, Amias, Ratacand

>  <Target> (287)
RAAS

>  <Form> (287)
Free Base

>  <CAS> (287)
139481-59-7

>  <URL> (287)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Apixaban.cdx
csChFnd80/12251915142D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 28 33  2  0  0  0  0
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M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C25H25N5O4

>  <MolWeight> (288)
459.4971

>  <Cat> (288)
S1593

>  <Name> (288)
Apixaban

>  <Synonyms> (288)
N/A

>  <Target> (288)
Factor Xa 

>  <Form> (288)
Free Base

>  <CAS> (288)
503612-47-3

>  <URL> (288)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/12251915142D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C19H27N3O4

>  <MolWeight> (289)
361.43538

>  <Cat> (289)
S1594

>  <Name> (289)
Semagacestat (LY450139)

>  <Synonyms> (289)
LY-450139, LY450139

>  <Target> (289)
Gamma-secretase

>  <Form> (289)
Free Base

>  <CAS> (289)
425386-60-3

>  <URL> (289)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/12251915142D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C27H30Cl2F2N6O

>  <MolWeight> (290)
563.4695064

>  <Cat> (290)
S2686

>  <Name> (290)
NVP-BSK805 2HCl

>  <Synonyms> (290)
N/A

>  <Target> (290)
JAK

>  <Form> (290)
HCl

>  <CAS> (290)
1092499-93-8 (free base)

>  <URL> (290)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/12251915142D

 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> (291)
291

>  <Formula> (291)
C12H11ClN2O5S

>  <MolWeight> (291)
330.74414

>  <Cat> (291)
S1603

>  <Name> (291)
Furosemide (Lasix)

>  <Synonyms> (291)
Lasix, Frusemide

>  <Target> (291)
Sodium Channel

>  <Form> (291)
Free Base

>  <CAS> (291)
54-31-9

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

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/12251915142D

 14 13  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.7463    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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M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C9H13BrN2O2

>  <MolWeight> (292)
261.11572

>  <Cat> (292)
S1608

>  <Name> (292)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (292)
N/A

>  <Target> (292)
AChR

>  <Form> (292)
Bromide

>  <CAS> (292)
101-26-8

>  <URL> (292)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/12251915142D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    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> (293)
293

>  <Formula> (293)
C29H35NO2

>  <MolWeight> (293)
429.5937

>  <Cat> (293)
S2606

>  <Name> (293)
Mifepristone (Mifeprex)

>  <Synonyms> (293)
RU-486, Mifegyne 

>  <Target> (293)
Estrogen/progestogen Receptor

>  <Form> (293)
Free Base

>  <CAS> (293)
84371-65-3

>  <URL> (293)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/12251915142D

 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> (294)
294

>  <Formula> (294)
C8H5F3N2OS

>  <MolWeight> (294)
234.1983096

>  <Cat> (294)
S1614

>  <Name> (294)
Riluzole (Rilutek)

>  <Synonyms> (294)
PK-26124, RP-54274, Rilutek

>  <Target> (294)
Sodium Channel

>  <Form> (294)
Free Base

>  <CAS> (294)
1744-22-5

>  <URL> (294)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/12251915142D

 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> (295)
295

>  <Formula> (295)
C11H12N4O3S

>  <MolWeight> (295)
280.30298

>  <Cat> (295)
S1618

>  <Name> (295)
Sulfameter (Bayrena)

>  <Synonyms> (295)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (295)
DHFR

>  <Form> (295)
Free Base

>  <CAS> (295)
651-06-9

>  <URL> (295)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/12251915142D

 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> (296)
296

>  <Formula> (296)
C5H9NO3S

>  <MolWeight> (296)
163.19486

>  <Cat> (296)
S1623

>  <Name> (296)
Acetylcysteine

>  <Synonyms> (296)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (296)
AChR

>  <Form> (296)
Free Base

>  <CAS> (296)
616-91-1

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

$$$$
Naproxen sodium.cdx
csChFnd80/12251915142D

 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> (297)
297

>  <Formula> (297)
C14H13NaO3

>  <MolWeight> (297)
252.24099

>  <Cat> (297)
S1626

>  <Name> (297)
Naproxen Sodium

>  <Synonyms> (297)
Anaprox, Naprelan 

>  <Target> (297)
COX

>  <Form> (297)
Sodium Salt

>  <CAS> (297)
26159-34-2

>  <URL> (297)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALLI (orlistat).cdx
csChFnd80/12251915142D

 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> (298)
298

>  <Formula> (298)
C29H53NO5

>  <MolWeight> (298)
495.73482

>  <Cat> (298)
S1629

>  <Name> (298)
Orlistat (Alli, Xenical)

>  <Synonyms> (298)
Tetrahydrolipstatin

>  <Target> (298)
Lipase

>  <Form> (298)
Free Base

>  <CAS> (298)
96829-58-2

>  <URL> (298)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/12251915142D

 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> (299)
299

>  <Formula> (299)
C5H4N4O

>  <MolWeight> (299)
136.11146

>  <Cat> (299)
S1630

>  <Name> (299)
Allopurinol (Zyloprim)

>  <Synonyms> (299)
Aloprim

>  <Target> (299)
Others

>  <Form> (299)
Free Base

>  <CAS> (299)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/12251915142D

 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> (300)
300

>  <Formula> (300)
C5H4N4NaO+

>  <MolWeight> (300)
159.10123

>  <Cat> (300)
S1631

>  <Name> (300)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (300)
 Lopurin, Zyloprim, Aloprim

>  <Target> (300)
Others

>  <Form> (300)
Sodium Salt

>  <CAS> (300)
17795-21-0

>  <URL> (300)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/12251915142D

 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> (301)
301

>  <Formula> (301)
C31H33N3O6S

>  <MolWeight> (301)
575.67522

>  <Cat> (301)
S1633

>  <Name> (301)
Zafirlukast (Accolate)

>  <Synonyms> (301)
Accolate, Accoleit, Vanticon

>  <Target> (301)
LTR

>  <Form> (301)
Free Base

>  <CAS> (301)
107753-78-6

>  <URL> (301)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/12251915142D

 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> (302)
302

>  <Formula> (302)
C13H18O2

>  <MolWeight> (302)
206.28082

>  <Cat> (302)
S1638

>  <Name> (302)
Ibuprofen (Advil)

>  <Synonyms> (302)
Brufen, Nurofen, Motrin 

>  <Target> (302)
COX

>  <Form> (302)
Free Base

>  <CAS> (302)
15687-27-1

>  <URL> (302)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/12251915142D

 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> (303)
303

>  <Formula> (303)
C16H14O3

>  <MolWeight> (303)
254.28056

>  <Cat> (303)
S1645

>  <Name> (303)
Ketoprofen (Actron)

>  <Synonyms> (303)
Orudis, Oruvail 

>  <Target> (303)
COX

>  <Form> (303)
Free Base

>  <CAS> (303)
22071-15-4

>  <URL> (303)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Artesunate.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11  2  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16  3  1  0  0  0  0
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 11 21  1  1  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> (304)
304

>  <Formula> (304)
C19H28O8

>  <MolWeight> (304)
384.42082

>  <Cat> (304)
S2265

>  <Name> (304)
Artesunate

>  <Synonyms> (304)
N/A

>  <Target> (304)
STAT

>  <Form> (304)
Free Base

>  <CAS> (304)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/12251915142D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C32H34O10

>  <MolWeight> (305)
578.60636

>  <Cat> (305)
S2812

>  <Name> (305)
AT101

>  <Synonyms> (305)
N/A

>  <Target> (305)
Bcl-2

>  <Form> (305)
Free Base

>  <CAS> (305)
866541-93-7

>  <URL> (305)
http://www.selleckchem.com/products/at101.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 10  5  1  1  0  0  0
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 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C10H14N2O5

>  <MolWeight> (306)
242.22856

>  <Cat> (306)
S1651

>  <Name> (306)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (306)
N/A

>  <Target> (306)
Reverse Transcriptase

>  <Form> (306)
Free Base

>  <CAS> (306)
3424-98-4

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/12251915142D

 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
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 10  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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 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C13H12O2

>  <MolWeight> (307)
200.23318

>  <Cat> (307)
S1652

>  <Name> (307)
Monobenzone (Benoquin)

>  <Synonyms> (307)
Benoquin

>  <Target> (307)
Tyrosinase

>  <Form> (307)
Free Base

>  <CAS> (307)
103-16-2

>  <URL> (307)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C24H21F2NO3

>  <MolWeight> (308)
409.4252464

>  <Cat> (308)
S1655

>  <Name> (308)
Ezetimibe (Zetia)

>  <Synonyms> (308)
Zetia, Ezetrol

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <CAS> (308)
163222-33-1

>  <URL> (308)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/12251915142D

 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
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    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
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    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
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    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> (309)
309

>  <Formula> (309)
C19H21N3O5

>  <MolWeight> (309)
371.38714

>  <Cat> (309)
S1662

>  <Name> (309)
Isradipine (Dynacirc)

>  <Synonyms> (309)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (309)
Calcium Channel

>  <Form> (309)
Free Base

>  <CAS> (309)
75695-93-1

>  <URL> (309)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
Pregnenolone.cdx
csChFnd80/12251915142D

 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> (310)
310

>  <Formula> (310)
C21H32O2

>  <MolWeight> (310)
316.47758

>  <Cat> (310)
S1914

>  <Name> (310)
Pregnenolone

>  <Synonyms> (310)
N/A

>  <Target> (310)
Estrogen/progestogen Receptor

>  <Form> (310)
Free Base

>  <CAS> (310)
145-13-1

>  <URL> (310)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/12251915142D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  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  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  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 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  2  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C16H24N10O4

>  <MolWeight> (311)
420.42636

>  <Cat> (311)
S1673

>  <Name> (311)
Aminophylline (Truphylline)

>  <Synonyms> (311)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (311)
PDE

>  <Form> (311)
Ethylenediamine

>  <CAS> (311)
317-34-0 

>  <URL> (311)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/12251915142D

 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> (312)
312

>  <Formula> (312)
C11H12Cl2N2O5

>  <MolWeight> (312)
323.12938

>  <Cat> (312)
S1677

>  <Name> (312)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (312)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (312)
Antifection

>  <Form> (312)
Free Base

>  <CAS> (312)
56-75-7

>  <URL> (312)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/12251915142D

 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> (313)
313

>  <Formula> (313)
C10H20N2S4

>  <MolWeight> (313)
296.5392

>  <Cat> (313)
S1680

>  <Name> (313)
Disulfiram (Antabuse)

>  <Synonyms> (313)
Antabuse, Antabus

>  <Target> (313)
Dehydrogenase

>  <Form> (313)
Free Base

>  <CAS> (313)
97-77-8

>  <URL> (313)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/12251915142D

 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> (314)
314

>  <Formula> (314)
C7H7NO3

>  <MolWeight> (314)
153.13538

>  <Cat> (314)
S1681

>  <Name> (314)
Mesalamine (Lialda)

>  <Synonyms> (314)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (314)
I¦ÊB/IKK

>  <Form> (314)
Free Base

>  <CAS> (314)
89-57-6

>  <URL> (314)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/12251915142D

 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> (315)
315

>  <Formula> (315)
C20H30BrNO3

>  <MolWeight> (315)
412.3611

>  <Cat> (315)
S1683

>  <Name> (315)
Ipratropium bromide

>  <Synonyms> (315)
Atrovent, Apovent, Aerovent

>  <Target> (315)
AChR

>  <Form> (315)
Bromide

>  <CAS> (315)
22254-24-6

>  <URL> (315)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/12251915142D

 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> (316)
316

>  <Formula> (316)
C9H11F2N3O4

>  <MolWeight> (316)
263.1981464

>  <Cat> (316)
S1714

>  <Name> (316)
Gemcitabine (Gemzar)

>  <Synonyms> (316)
Gemzar

>  <Target> (316)
Autophagy,DNA/RNA Synthesis

>  <Form> (316)
Free Base

>  <CAS> (316)
95058-81-4 

>  <URL> (316)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/12251915142D

 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> (317)
317

>  <Formula> (317)
C15H12N2O

>  <MolWeight> (317)
236.26858

>  <Cat> (317)
S1693

>  <Name> (317)
Carbamazepine (Carbatrol)

>  <Synonyms> (317)
Equetro, Tegretol, Biston 

>  <Target> (317)
Autophagy,Sodium Channel

>  <Form> (317)
Free Base

>  <CAS> (317)
298-46-4

>  <URL> (317)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/12251915142D

 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> (318)
318

>  <Formula> (318)
C10H12N4O3

>  <MolWeight> (318)
236.22728

>  <Cat> (318)
S1702

>  <Name> (318)
Didanosine (Videx)

>  <Synonyms> (318)
Videx EC 

>  <Target> (318)
NULL

>  <Form> (318)
Free Base

>  <CAS> (318)
69655-05-6

>  <URL> (318)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/12251915142D

 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> (319)
319

>  <Formula> (319)
C16H31NaO4

>  <MolWeight> (319)
310.40471

>  <Cat> (319)
S1703

>  <Name> (319)
Divalproex sodium

>  <Synonyms> (319)
Depakote, Epival

>  <Target> (319)
HDAC

>  <Form> (319)
Sodium Salt

>  <CAS> (319)
76584-70-8

>  <URL> (319)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/12251915142D

 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> (320)
320

>  <Formula> (320)
C21H30O2

>  <MolWeight> (320)
314.4617

>  <Cat> (320)
S1705

>  <Name> (320)
Progesterone (Prometrium)

>  <Synonyms> (320)
Prometrium, Agolutin, Corlutin

>  <Target> (320)
Estrogen/progestogen Receptor

>  <Form> (320)
Free Base

>  <CAS> (320)
57-83-0

>  <URL> (320)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/12251915142D

 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> (321)
321

>  <Formula> (321)
C8H11N3O3S

>  <MolWeight> (321)
229.25624

>  <Cat> (321)
S1706

>  <Name> (321)
Lamivudine (Epivir)

>  <Synonyms> (321)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (321)
Reverse Transcriptase

>  <Form> (321)
Free Base

>  <CAS> (321)
134678-17-4

>  <URL> (321)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/12251915142D

 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> (322)
322

>  <Formula> (322)
C21H15N3O4

>  <MolWeight> (322)
373.3615

>  <Cat> (322)
S1712

>  <Name> (322)
Deferasirox (Exjade)

>  <Synonyms> (322)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (322)
P450 (e.g. CYP17)

>  <Form> (322)
Free Base

>  <CAS> (322)
201530-41-8

>  <URL> (322)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/12251915142D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  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
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C30H28FN7O3

>  <MolWeight> (323)
553.5868232

>  <Cat> (323)
S2634

>  <Name> (323)
DCC-2036 (Rebastinib)

>  <Synonyms> (323)
N/A 

>  <Target> (323)
Bcr-Abl

>  <Form> (323)
Free Base

>  <CAS> (323)
1020172-07-9

>  <URL> (323)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/12251915142D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
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 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C15H13N3O4S

>  <MolWeight> (324)
331.34642

>  <Cat> (324)
S1713

>  <Name> (324)
Piroxicam (Feldene)

>  <Synonyms> (324)
Roxam

>  <Target> (324)
COX 

>  <Form> (324)
Free Base

>  <CAS> (324)
36322-90-4

>  <URL> (324)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/12251915142D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C20H32N5O8P

>  <MolWeight> (325)
501.470541

>  <Cat> (325)
S1718

>  <Name> (325)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (325)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (325)
Reverse Transcriptase

>  <Form> (325)
Free Base

>  <CAS> (325)
142340-99-6

>  <URL> (325)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/12251915142D

 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> (326)
326

>  <Formula> (326)
C9H13N3O3

>  <MolWeight> (326)
211.21782

>  <Cat> (326)
S1719

>  <Name> (326)
Zalcitabine

>  <Synonyms> (326)
Hivid, Dideoxycytidine 

>  <Target> (326)
Reverse Transcriptase

>  <Form> (326)
Free Base

>  <CAS> (326)
7481-89-2

>  <URL> (326)
http://www.selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/12251915142D

 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> (327)
327

>  <Formula> (327)
C9H7N7O2S

>  <MolWeight> (327)
277.26258

>  <Cat> (327)
S1721

>  <Name> (327)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (327)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (327)
Rho

>  <Form> (327)
Free Base

>  <CAS> (327)
446-86-6

>  <URL> (327)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/12251915142D

 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> (328)
328

>  <Formula> (328)
C19H16ClNO4

>  <MolWeight> (328)
357.78764

>  <Cat> (328)
S1723

>  <Name> (328)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (328)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (328)
COX

>  <Form> (328)
Free Base

>  <CAS> (328)
53-86-1

>  <URL> (328)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/12251915142D

 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> (329)
329

>  <Formula> (329)
C14H13N3O4S2

>  <MolWeight> (329)
351.40072

>  <Cat> (329)
S1734

>  <Name> (329)
Meloxicam (Mobic)

>  <Synonyms> (329)
Metacam, Parocin 

>  <Target> (329)
COX

>  <Form> (329)
Free Base

>  <CAS> (329)
71125-38-7

>  <URL> (329)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/12251915142D

 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> (330)
330

>  <Formula> (330)
C11H15NO5

>  <MolWeight> (330)
241.2405

>  <Cat> (330)
S1736

>  <Name> (330)
Methocarbamol (Robaxin)

>  <Synonyms> (330)
Robaxin

>  <Target> (330)
Carbonic Anhydrase

>  <Form> (330)
Free Base

>  <CAS> (330)
532-03-6

>  <URL> (330)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/12251915142D

 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
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    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
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    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> (331)
331

>  <Formula> (331)
C33H30N4O2

>  <MolWeight> (331)
514.6169

>  <Cat> (331)
S1738

>  <Name> (331)
Telmisartan (Micardis)

>  <Synonyms> (331)
Targit

>  <Target> (331)
RAAS

>  <Form> (331)
Free Base

>  <CAS> (331)
144701-48-4

>  <URL> (331)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/12251915142D

 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> (332)
332

>  <Formula> (332)
C10H7N3S

>  <MolWeight> (332)
201.24768

>  <Cat> (332)
S1739

>  <Name> (332)
Thiabendazole

>  <Synonyms> (332)
Mintezol, Equizole

>  <Target> (332)
P450 (e.g. CYP17)

>  <Form> (332)
Free Base

>  <CAS> (332)
148-79-8

>  <URL> (332)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/12251915142D

 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> (333)
333

>  <Formula> (333)
C15H14N4O

>  <MolWeight> (333)
266.29786

>  <Cat> (333)
S1742

>  <Name> (333)
Nevirapine (Viramune)

>  <Synonyms> (333)
Viramune, BI-RG 587

>  <Target> (333)
Reverse Transcriptase

>  <Form> (333)
Free Base

>  <CAS> (333)
129618-40-2

>  <URL> (333)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/12251915142D

 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> (334)
334

>  <Formula> (334)
C22H31NO3

>  <MolWeight> (334)
357.48644

>  <Cat> (334)
S1754

>  <Name> (334)
Oxybutynin (Ditropan)

>  <Synonyms> (334)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (334)
AChR

>  <Form> (334)
Free Base

>  <CAS> (334)
5633-20-5

>  <URL> (334)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/12251915142D

 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
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C50H46CaF2N2O8

>  <MolWeight> (335)
880.9836464

>  <Cat> (335)
S1759

>  <Name> (335)
Pitavastatin calcium (Livalo)

>  <Synonyms> (335)
Livalo

>  <Target> (335)
HMG-CoA Reductase

>  <Form> (335)
Calcium salt

>  <CAS> (335)
147526-32-7

>  <URL> (335)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C5H5N5S

>  <MolWeight> (336)
167.1917

>  <Cat> (336)
S1774

>  <Name> (336)
Thioguanine

>  <Synonyms> (336)
6-Thioguanine

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
154-42-7

>  <URL> (336)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/12251915142D

 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
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C8H12N4O5

>  <MolWeight> (337)
244.20468

>  <Cat> (337)
S1782

>  <Name> (337)
Azacitidine (Vidaza)

>  <Synonyms> (337)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (337)
DNA/RNA Synthesis

>  <Form> (337)
Free Base

>  <CAS> (337)
320-67-2

>  <URL> (337)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/12251915142D

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 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> (338)
338

>  <Formula> (338)
C43H51N3O11

>  <MolWeight> (338)
785.87854

>  <Cat> (338)
S1790

>  <Name> (338)
Rifaximin (Xifaxan)

>  <Synonyms> (338)
Rifacol, Fatroximin

>  <Target> (338)
DNA/RNA Synthesis

>  <Form> (338)
Free Base

>  <CAS> (338)
80621-81-4

>  <URL> (338)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/12251915142D

 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> (339)
339

>  <Formula> (339)
C25H38O5

>  <MolWeight> (339)
418.56622

>  <Cat> (339)
S1792

>  <Name> (339)
Simvastatin (Zocor)

>  <Synonyms> (339)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (339)
HMG-CoA Reductase

>  <Form> (339)
Free Base

>  <CAS> (339)
79902-63-9

>  <URL> (339)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/12251915142D

 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
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.5659    8.6555    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  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
  9 15  1  1  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  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C23H32N2O5

>  <MolWeight> (340)
416.51058

>  <Cat> (340)
S1793

>  <Name> (340)
Ramipril (Altace)

>  <Synonyms> (340)
Tritace

>  <Target> (340)
RAAS

>  <Form> (340)
Free Base

>  <CAS> (340)
87333-19-5

>  <URL> (340)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/12251915142D

 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> (341)
341

>  <Formula> (341)
C24H33N3O4

>  <MolWeight> (341)
427.53652

>  <Cat> (341)
S1799

>  <Name> (341)
Ranolazine (Ranexa)

>  <Synonyms> (341)
Ranexa

>  <Target> (341)
Calcium Channel

>  <Form> (341)
Free Base

>  <CAS> (341)
95635-55-5

>  <URL> (341)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/12251915142D

 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> (342)
342

>  <Formula> (342)
C13H23ClN4O3S

>  <MolWeight> (342)
350.86472

>  <Cat> (342)
S1801

>  <Name> (342)
Ranitidine Hydrochloride

>  <Synonyms> (342)
AH19065

>  <Target> (342)
Histamine Receptor antagonist

>  <Form> (342)
Hydrochloride

>  <CAS> (342)
66357-59-3

>  <URL> (342)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/12251915142D

 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
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C17H18N2O6

>  <MolWeight> (343)
346.33462

>  <Cat> (343)
S1808

>  <Name> (343)
Nifedipine (Adalat)

>  <Synonyms> (343)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (343)
Calcium Channel

>  <Form> (343)
Free Base

>  <CAS> (343)
21829-25-4

>  <URL> (343)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C6H9Cl2N7O

>  <MolWeight> (344)
266.08796

>  <Cat> (344)
S1811

>  <Name> (344)
Amiloride HCl

>  <Synonyms> (344)
N/A

>  <Target> (344)
Sodium Channel,Calcium Channel

>  <Form> (344)
Hydrochloride

>  <CAS> (344)
2016-88-8

>  <URL> (344)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Baricitinib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C16H17N7O2S

>  <MolWeight> (345)
371.41688

>  <Cat> (345)
S2851

>  <Name> (345)
Baricitinib (LY3009104)

>  <Synonyms> (345)
INCB 28050

>  <Target> (345)
JAK

>  <Form> (345)
Free Base

>  <CAS> (345)
1187594-09-7

>  <URL> (345)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CTEP.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C19H13ClF3N3O

>  <MolWeight> (346)
391.7742296

>  <Cat> (346)
S2861

>  <Name> (346)
CTEP (RO4956371)

>  <Synonyms> (346)
N/A

>  <Target> (346)
GluR

>  <Form> (346)
Free Base

>  <CAS> (346)
871362-31-1

>  <URL> (346)
http://www.selleckchem.com/products/ctep.html

$$$$
Amlodipine besylate.cdx
csChFnd80/12251915142D

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 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C26H31ClN2O8S

>  <MolWeight> (347)
567.05094

>  <Cat> (347)
S1813

>  <Name> (347)
Amlodipine besylate (Norvasc)

>  <Synonyms> (347)
N/A

>  <Target> (347)
Calcium Channel

>  <Form> (347)
Besylate

>  <CAS> (347)
111470-99-6

>  <URL> (347)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
cimetidine.cdx
csChFnd80/12251915142D

 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
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    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
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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  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
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 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C10H16N6S

>  <MolWeight> (348)
252.33924

>  <Cat> (348)
S1845

>  <Name> (348)
Cimetidine (Tagamet)

>  <Synonyms> (348)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (348)
NULL

>  <Form> (348)
Free Base

>  <CAS> (348)
51481-61-9

>  <URL> (348)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/12251915142D

 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
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   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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    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
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 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> (349)
349

>  <Formula> (349)
C25H30ClNO5

>  <MolWeight> (349)
459.9624

>  <Cat> (349)
S1847

>  <Name> (349)
Clemastine Fumarate

>  <Synonyms> (349)
Tavist, Agasten 

>  <Target> (349)
Histamine Receptor

>  <Form> (349)
Fumarate

>  <CAS> (349)
14976-57-9

>  <URL> (349)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/12251915142D

 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> (350)
350

>  <Formula> (350)
C6H7N3O

>  <MolWeight> (350)
137.13928

>  <Cat> (350)
S1937

>  <Name> (350)
Isoniazid (Tubizid)

>  <Synonyms> (350)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (350)
Angiogenesis

>  <Form> (350)
Free Base

>  <CAS> (350)
54-85-3

>  <URL> (350)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/12251915142D

 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
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C18H20FN3O4

>  <MolWeight> (351)
361.3675032

>  <Cat> (351)
S1940

>  <Name> (351)
Levofloxacin (Levaquin)

>  <Synonyms> (351)
Fluoroquinolone

>  <Target> (351)
Topoisomerase

>  <Form> (351)
Free Base

>  <CAS> (351)
100986-85-4

>  <URL> (351)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/12251915142D

 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
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C24H32N2O9

>  <MolWeight> (352)
492.51888

>  <Cat> (352)
S1941

>  <Name> (352)
Enalapril maleate (Vasotec)

>  <Synonyms> (352)
Glioten, Renitec 

>  <Target> (352)
Opioid Receptor

>  <Form> (352)
Maleate

>  <CAS> (352)
76095-16-4

>  <URL> (352)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/12251915142D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C11H8O2

>  <MolWeight> (353)
172.18002

>  <Cat> (353)
S1949

>  <Name> (353)
Menadione

>  <Synonyms> (353)
Vitamin K3

>  <Target> (353)
DNA/RNA Synthesis,phosphatase

>  <Form> (353)
Free Base

>  <CAS> (353)
58-27-5

>  <URL> (353)
http://www.selleckchem.com/products/Menadione.html

$$$$
Methoxsalen.cdx
csChFnd80/12251915142D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C12H8O4

>  <MolWeight> (354)
216.18952

>  <Cat> (354)
S1952

>  <Name> (354)
Methoxsalen (Oxsoralen)

>  <Synonyms> (354)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (354)
P450 (e.g. CYP17)

>  <Form> (354)
Free Base

>  <CAS> (354)
298-81-7

>  <URL> (354)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/12251915142D

 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
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C32H37NO8

>  <MolWeight> (355)
563.63808

>  <Cat> (355)
S1972

>  <Name> (355)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (355)
Istubal

>  <Target> (355)
Estrogen/progestogen Receptor

>  <Form> (355)
Citrate

>  <CAS> (355)
54965-24-1

>  <URL> (355)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/12251915142D

 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
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5927    0.0000 N   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
    6.0411    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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
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 20 21  1  0  0  0  0
 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> (356)
356

>  <Formula> (356)
C22H26N4O3

>  <MolWeight> (356)
394.46684

>  <Cat> (356)
S2222

>  <Name> (356)
PF 3716556

>  <Synonyms> (356)
N/A 

>  <Target> (356)
ATPase, Proton Pump

>  <Form> (356)
Free Base

>  <CAS> (356)
928774-43-0

>  <URL> (356)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/12251915142D

 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
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    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
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    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
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    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
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  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
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  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
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M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C18H24BrNO4

>  <MolWeight> (357)
398.29146

>  <Cat> (357)
S1978

>  <Name> (357)
Methscopolamine (Pamine)

>  <Synonyms> (357)
N/A 

>  <Target> (357)
AChR

>  <Form> (357)
quaternary-N bromide salt

>  <CAS> (357)
155-41-9

>  <URL> (357)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/12251915142D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    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
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  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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  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> (358)
358

>  <Formula> (358)
C7H10N2OS

>  <MolWeight> (358)
170.2321

>  <Cat> (358)
S1988

>  <Name> (358)
Propylthiouracil

>  <Synonyms> (358)
6-n-Propylthiouracil

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <CAS> (358)
51-52-5

>  <URL> (358)
http://www.selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/12251915142D

 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
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    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
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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> (359)
359

>  <Formula> (359)
C23H23ClFNO5

>  <MolWeight> (359)
447.8838232

>  <Cat> (359)
S2001

>  <Name> (359)
Elvitegravir (GS-9137)

>  <Synonyms> (359)
N/A 

>  <Target> (359)
Integrase 

>  <Form> (359)
Free Base

>  <CAS> (359)
697761-98-1

>  <URL> (359)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/12251915142D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (360)
360

>  <Formula> (360)
C29H41F2N5O

>  <MolWeight> (360)
513.6655464

>  <Cat> (360)
S2003

>  <Name> (360)
Maraviroc

>  <Synonyms> (360)
UK-427857, Celsentri 

>  <Target> (360)
CCR5 

>  <Form> (360)
Free Base

>  <CAS> (360)
376348-65-1

>  <URL> (360)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C20H21FN6O5

>  <MolWeight> (361)
444.4163432

>  <Cat> (361)
S2005

>  <Name> (361)
Raltegravir (MK-0518)

>  <Synonyms> (361)
Isentress 

>  <Target> (361)
Integrase

>  <Form> (361)
Free Base

>  <CAS> (361)
518048-05-0

>  <URL> (361)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C12H13ClN4

>  <MolWeight> (362)
248.71142

>  <Cat> (362)
S2006

>  <Name> (362)
Pyrimethamine

>  <Synonyms> (362)
Daraprim

>  <Target> (362)
NULL

>  <Form> (362)
Free Base

>  <CAS> (362)
58-14-0

>  <URL> (362)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/12251915142D

 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
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    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
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C20H17FO3S

>  <MolWeight> (363)
356.4105832

>  <Cat> (363)
S2007

>  <Name> (363)
Sulindac (Clinoril)

>  <Synonyms> (363)
Clinoril, Aflodac, Sulreuma

>  <Target> (363)
NULL

>  <Form> (363)
Free Base

>  <CAS> (363)
38194-50-2

>  <URL> (363)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Tanshinone I.cdx
csChFnd80/12251915142D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    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    5.5951    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
    3.6373    3.4951    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
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C18H12O3

>  <MolWeight> (364)
276.28608

>  <Cat> (364)
S2364

>  <Name> (364)
Tanshinone I

>  <Synonyms> (364)
N/A

>  <Target> (364)
Others

>  <Form> (364)
Free Base

>  <CAS> (364)
568-73-0

>  <URL> (364)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/12251915142D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C19H18O3

>  <MolWeight> (365)
294.34442

>  <Cat> (365)
S2365

>  <Name> (365)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (365)
Tanshinone B, Tanshinone II

>  <Target> (365)
Lipase

>  <Form> (365)
Free Base

>  <CAS> (365)
568-72-9

>  <URL> (365)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/12251915142D

 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> (366)
366

>  <Formula> (366)
C20H26ClNO4

>  <MolWeight> (366)
379.87774

>  <Cat> (366)
S2367

>  <Name> (366)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (366)
N/A

>  <Target> (366)
Hydroxylase

>  <Form> (366)
Hydrochloride

>  <CAS> (366)
1654280

>  <URL> (366)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Ursolic acid.cdx
csChFnd80/12251915142D

 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
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   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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 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> (367)
367

>  <Formula> (367)
C30H48O3

>  <MolWeight> (367)
456.70032

>  <Cat> (367)
S2370

>  <Name> (367)
Ursolic acid (Malol)

>  <Synonyms> (367)
Malol, Prunol, Urson

>  <Target> (367)
Others

>  <Form> (367)
Free Base

>  <CAS> (367)
77-52-1

>  <URL> (367)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Aloin.cdx
csChFnd80/12251915142D

 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
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    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
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    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> (368)
368

>  <Formula> (368)
C21H22O9

>  <MolWeight> (368)
418.39398

>  <Cat> (368)
S2375

>  <Name> (368)
Aloin (Barbaloin)

>  <Synonyms> (368)
Barbaloin

>  <Target> (368)
Tyrosinase

>  <Form> (368)
Free Base

>  <CAS> (368)
1415-73-2 

>  <URL> (368)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/12251915142D

 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> (369)
369

>  <Formula> (369)
C16H12O5

>  <MolWeight> (369)
284.26348

>  <Cat> (369)
S2377

>  <Name> (369)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (369)
4-Methylgenistein

>  <Target> (369)
FAAH

>  <Form> (369)
Free Base

>  <CAS> (369)
491-80-5

>  <URL> (369)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Dioscin.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C45H72O16

>  <MolWeight> (370)
869.04358

>  <Cat> (370)
S2379

>  <Name> (370)
Dioscin (Collettiside III)

>  <Synonyms> (370)
Collettiside III, CCRIS 4123 

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <CAS> (370)
19057-60-4 

>  <URL> (370)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C16H12O6

>  <MolWeight> (371)
300.26288

>  <Cat> (371)
S2380

>  <Name> (371)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (371)
Luteolin 4-methyl ether

>  <Target> (371)
P450 (e.g. CYP17)

>  <Form> (371)
Free Base

>  <CAS> (371)
520-34-3

>  <URL> (371)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Indirubin.cdx
csChFnd80/12251915142D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C16H10N2O2

>  <MolWeight> (372)
262.2628

>  <Cat> (372)
S2386

>  <Name> (372)
Indirubin

>  <Synonyms> (372)
N/A

>  <Target> (372)
GSK-3

>  <Form> (372)
Free Base

>  <CAS> (372)
479-41-4 

>  <URL> (372)
http://www.selleckchem.com/products/Indirubin.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/12251915142D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  1  0  0  0
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 26 30  1  6  0  0  0
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 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
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 34 41  1  6  0  0  0
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M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C27H34O14

>  <MolWeight> (373)
582.55046

>  <Cat> (373)
S2389

>  <Name> (373)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (373)
Naringin DC

>  <Target> (373)
Phospholipase (e.g. PLA)

>  <Form> (373)
Free Base

>  <CAS> (373)
18916-17-1

>  <URL> (373)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/12251915142D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C20H22O8

>  <MolWeight> (374)
390.38388

>  <Cat> (374)
S2390

>  <Name> (374)
Polydatin(Piceid)

>  <Synonyms> (374)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (374)
Phospholipase (e.g. PLA)

>  <Form> (374)
Free Base

>  <CAS> (374)
65914-17-2

>  <URL> (374)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Quercetin.cdx
csChFnd80/12251915142D

 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> (375)
375

>  <Formula> (375)
C15H10O7

>  <MolWeight> (375)
302.2357

>  <Cat> (375)
S2391

>  <Name> (375)
Quercetin (Sophoretin)

>  <Synonyms> (375)
Meletin, Quercetine

>  <Target> (375)
PI3K, PKC, Src, Sirtuin

>  <Form> (375)
Free Base

>  <CAS> (375)
117-39-5

>  <URL> (375)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/12251915142D

 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> (376)
376

>  <Formula> (376)
C20H18O6

>  <MolWeight> (376)
354.35332

>  <Cat> (376)
S2392

>  <Name> (376)
Sesamin (Fagarol)

>  <Synonyms> (376)
Fagarol, Sezamin

>  <Target> (376)
Others

>  <Form> (376)
Free Base

>  <CAS> (376)
607-80-7

>  <URL> (376)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Naringenin.cdx
csChFnd80/12251915142D

 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> (377)
377

>  <Formula> (377)
C15H12O5

>  <MolWeight> (377)
272.25278

>  <Cat> (377)
S2394

>  <Name> (377)
Naringenin

>  <Synonyms> (377)
N/A

>  <Target> (377)
P450

>  <Form> (377)
Free Base

>  <CAS> (377)
480-41-1

>  <URL> (377)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/12251915142D

 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> (378)
378

>  <Formula> (378)
C21H22ClNO4

>  <MolWeight> (378)
387.85668

>  <Cat> (378)
S2397

>  <Name> (378)
Palmatine chloride

>  <Synonyms> (378)
Palmatine hydrochloride

>  <Target> (378)
Others

>  <Form> (378)
Chloride

>  <CAS> (378)
10605-02-4

>  <URL> (378)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/12251915142D

 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> (379)
379

>  <Formula> (379)
C33H34N6O6

>  <MolWeight> (379)
610.65966

>  <Cat> (379)
S2037

>  <Name> (379)
Candesartan cilexetil (Atacand)

>  <Synonyms> (379)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (379)
RAAS

>  <Form> (379)
Free Base

>  <CAS> (379)
145040-37-5

>  <URL> (379)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
Naftopidil.cdx
csChFnd80/12251915142D

 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> (380)
380

>  <Formula> (380)
C24H28N2O3

>  <MolWeight> (380)
392.49072

>  <Cat> (380)
S2126

>  <Name> (380)
Naftopidil (Flivas)

>  <Synonyms> (380)
KT-611, BM-15275 

>  <Target> (380)
Adrenergic Receptor

>  <Form> (380)
Free Base

>  <CAS> (380)
57149-07-2

>  <URL> (380)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/12251915142D

 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> (381)
381

>  <Formula> (381)
C16H21NO3

>  <MolWeight> (381)
275.34284

>  <Cat> (381)
S2127

>  <Name> (381)
S-(+)-Rolipram

>  <Synonyms> (381)
N/A

>  <Target> (381)
PDE

>  <Form> (381)
Free Base

>  <CAS> (381)
85416-73-5

>  <URL> (381)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/12251915142D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  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
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 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 32  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
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C34H50N2O11S

>  <MolWeight> (382)
694.8326

>  <Cat> (382)
S2130

>  <Name> (382)
Atropine sulfate monohydrate

>  <Synonyms> (382)
Tropine 

>  <Target> (382)
AChR

>  <Form> (382)
Sulfate monohydrate

>  <CAS> (382)
5908-99-6

>  <URL> (382)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   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
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383

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PDE

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162401-32-3

>  <URL> (383)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

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E7080.cdx
csChFnd80/12251915142D

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384

>  <Formula> (384)
C21H19ClN4O4

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S1164

>  <Name> (384)
E7080 (Lenvatinib)

>  <Synonyms> (384)
N/A

>  <Target> (384)
VEGFR

>  <Form> (384)
Free Base

>  <CAS> (384)
417716-92-8

>  <URL> (384)
http://www.selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (385)
385

>  <Formula> (385)
C16H17FIN3O4

>  <MolWeight> (385)
461.2267532

>  <Cat> (385)
S2134

>  <Name> (385)
AZD8330

>  <Synonyms> (385)
N/A 

>  <Target> (385)
MEK

>  <Form> (385)
Free Base

>  <CAS> (385)
869357-68-6

>  <URL> (385)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (386)
386

>  <Formula> (386)
C17H22ClNO

>  <MolWeight> (386)
291.81568

>  <Cat> (386)
S3175

>  <Name> (386)
Atomoxetine HCl

>  <Synonyms> (386)
N/A 

>  <Target> (386)
5-HT Receptor

>  <Form> (386)
hydrochloride

>  <CAS> (386)
82248-59-7

>  <URL> (386)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (387)
387

>  <Formula> (387)
C20H24ClN

>  <MolWeight> (387)
313.86426

>  <Cat> (387)
S3183

>  <Name> (387)
Amitriptyline HCl 

>  <Synonyms> (387)
N/A 

>  <Target> (387)
5-HT Receptor

>  <Form> (387)
hydrochloride

>  <CAS> (387)
549-18-8

>  <URL> (387)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/12251915142D

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N/A 

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Smoothened

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Free Base

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956697-53-3

>  <URL> (388)
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$$$$
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389

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>  <Synonyms> (389)
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>  <Target> (389)
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>  <Form> (389)
Free Base

>  <CAS> (389)
211915-06-9

>  <URL> (389)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
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Flt, Bcr-Abl, Aurora Kinase

>  <Form> (390)
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>  <CAS> (390)
1000669-72-6

>  <URL> (390)
http://www.selleckchem.com/products/KW-2449.html

$$$$
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Raf, VEGFR

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Free Base

>  <CAS> (391)
927880-90-8

>  <URL> (391)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

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>  <Formula> (392)
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ITF2357 (Givinostat)

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N/A 

>  <Target> (392)
HDAC 

>  <Form> (392)
Chloride

>  <CAS> (392)
732302-99-7

>  <URL> (392)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

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393

>  <Formula> (393)
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Daphnetin

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N/A 

>  <Target> (393)
DNA/RNA Synthesis

>  <Form> (393)
Free Base

>  <CAS> (393)
486-35-1

>  <URL> (393)
http://www.selleckchem.com/products/Daphnetin.html

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394

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C19H20N4O

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AG14361

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N/A

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PARP

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Free Base

>  <CAS> (394)
328543-09-5

>  <URL> (394)
http://www.selleckchem.com/products/AG14361.html

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Gandotinib (LY2784544)

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N/A

>  <Target> (395)
JAK 

>  <Form> (395)
Free Base

>  <CAS> (395)
1229236-86-5

>  <URL> (395)
http://www.selleckchem.com/products/LY2784544.html

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    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  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
   10.9204    5.6073    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
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C14H19BCl2N2O4

>  <MolWeight> (396)
361.02866

>  <Cat> (396)
S2180

>  <Name> (396)
Ixazomib (MLN2238)

>  <Synonyms> (396)
N/A

>  <Target> (396)
Proteasome 

>  <Form> (396)
Free Base

>  <CAS> (396)
1072833-77-2

>  <URL> (396)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/12251915142D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    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
  3  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 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 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C19H19ClN2

>  <MolWeight> (397)
310.82056

>  <Cat> (397)
S4012

>  <Name> (397)
Desloratadine 

>  <Synonyms> (397)
N/A

>  <Target> (397)
Histamine Receptor

>  <Form> (397)
Free Base

>  <CAS> (397)
100643-71-8

>  <URL> (397)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/12251915142D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  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
 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> (398)
398

>  <Formula> (398)
C22H32ClNO3

>  <MolWeight> (398)
393.94738

>  <Cat> (398)
S3117

>  <Name> (398)
Oxybutynin chloride

>  <Synonyms> (398)
N/A 

>  <Target> (398)
AChR

>  <Form> (398)
Chloride

>  <CAS> (398)
1508-65-2

>  <URL> (398)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
MLN9708.cdx
csChFnd80/12251915142D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  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
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 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
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C20H23BCl2N2O9

>  <MolWeight> (399)
517.12162

>  <Cat> (399)
S2181

>  <Name> (399)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (399)
N/A

>  <Target> (399)
Proteasome

>  <Form> (399)
Free Base

>  <CAS> (399)
1201902-80-8

>  <URL> (399)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/12251915142D

 38 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
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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400

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C31H34Cl2N2O3

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>  <Name> (400)
SB743921 HCl

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N/A

>  <Target> (400)
Kinesin

>  <Form> (400)
Hydrochloride

>  <CAS> (400)
940929-33-9

>  <URL> (400)
http://www.selleckchem.com/products/SB-743921.html

$$$$
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csChFnd80/12251915142D

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C6H8N2O2S

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Sulfanilamide

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N/A

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Antifection

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Free Base

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63-74-1

>  <URL> (401)
http://www.selleckchem.com/products/Sulfanilamide.html

$$$$
Avasimibe.cdx
csChFnd80/12251915142D

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402

>  <Formula> (402)
C29H43NO4S

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501.72102

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S2187

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Avasimibe (CI-1011)

>  <Synonyms> (402)
CI-1011

>  <Target> (402)
P450

>  <Form> (402)
Free Base

>  <CAS> (402)
166518-60-1 

>  <URL> (402)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/12251915142D

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C23H25ClFN5O3

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AZD8931

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>  <Target> (403)
EGFR, HER2

>  <Form> (403)
Free Base

>  <CAS> (403)
848942-61-0

>  <URL> (403)
http://www.selleckchem.com/products/AZD8931.html

$$$$
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929095-18-1

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

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405

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N/A

>  <Target> (405)
Syk, Flt

>  <Form> (405)
Besylate

>  <CAS> (405)
841290-81-1

>  <URL> (405)
http://www.selleckchem.com/products/R406.html

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CYT997

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Microtubule Associated

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Free Base

>  <CAS> (406)
917111-44-5

>  <URL> (406)
http://www.selleckchem.com/products/CYT997.html

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Pim

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Free Base

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1025065-69-3

>  <URL> (407)
http://www.selleckchem.com/products/SGI-1776.html

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M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C23H15ClF2N4O3

>  <MolWeight> (408)
468.8400064

>  <Cat> (408)
S2201

>  <Name> (408)
BMS 794833

>  <Synonyms> (408)
BMS794833

>  <Target> (408)
c-Met, VEGFR

>  <Form> (408)
Free Base

>  <CAS> (408)
1174046-72-0

>  <URL> (408)
http://www.selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C26H20F3N7O

>  <MolWeight> (409)
503.4785096

>  <Cat> (409)
S2202

>  <Name> (409)
NVP-BHG712

>  <Synonyms> (409)
N/A

>  <Target> (409)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (409)
Free Base

>  <CAS> (409)
940310-85-0

>  <URL> (409)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C21H22ClN3O4

>  <MolWeight> (410)
415.87008

>  <Cat> (410)
S2205

>  <Name> (410)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (410)
CP-473420 

>  <Target> (410)
EGFR

>  <Form> (410)
Hydrochloride

>  <CAS> (410)
183320-51-6

>  <URL> (410)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
PIK 293.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C22H19N7O

>  <MolWeight> (411)
397.43256

>  <Cat> (411)
S2207

>  <Name> (411)
PIK-293

>  <Synonyms> (411)
N/A

>  <Target> (411)
PI3K

>  <Form> (411)
Free Base

>  <CAS> (411)
900185-01-5 

>  <URL> (411)
http://www.selleckchem.com/products/PIK-293.html

$$$$
Formestane.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (412)
412

>  <Formula> (412)
C19H26O3

>  <MolWeight> (412)
302.40794

>  <Cat> (412)
S2208

>  <Name> (412)
Formestane

>  <Synonyms> (412)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (412)
Aromatase 

>  <Form> (412)
Free Base

>  <CAS> (412)
566-48-3

>  <URL> (412)
http://www.selleckchem.com/products/Formestane.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (413)
413

>  <Formula> (413)
C18H16F2N6

>  <MolWeight> (413)
354.3566464

>  <Cat> (413)
S2214

>  <Name> (413)
AZ 960

>  <Synonyms> (413)
N/A

>  <Target> (413)
JAK

>  <Form> (413)
Free Base

>  <CAS> (413)
905586-69-8

>  <URL> (413)
http://www.selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (414)
414

>  <Formula> (414)
C23H26F2N2O4

>  <MolWeight> (414)
432.4603464

>  <Cat> (414)
S2215

>  <Name> (414)
DAPT (GSI-IX)

>  <Synonyms> (414)
GSI-IX

>  <Target> (414)
Gamma-secretase, Beta Amyloid

>  <Form> (414)
Free Base

>  <CAS> (414)
208255-80-5

>  <URL> (414)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (415)
415

>  <Formula> (415)
C25H23F3N4O2

>  <MolWeight> (415)
468.4709296

>  <Cat> (415)
S2216

>  <Name> (415)
Mubritinib (TAK 165)

>  <Synonyms> (415)
TAK 165, TAK165

>  <Target> (415)
HER2

>  <Form> (415)
Free Base

>  <CAS> (415)
366017-09-6

>  <URL> (415)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
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csChFnd80/12251915142D

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M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C33H45ClN4O9

>  <MolWeight> (416)
677.1848

>  <Cat> (416)
S2217

>  <Name> (416)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (416)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (416)
Topoisomerase

>  <Form> (416)
HCl & trihydrat

>  <CAS> (416)
136572-09-3

>  <URL> (416)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C16H16N6O

>  <MolWeight> (417)
308.33784

>  <Cat> (417)
S2218

>  <Name> (417)
Torkinib (PP242)

>  <Synonyms> (417)
TORKinib 

>  <Target> (417)
mTOR

>  <Form> (417)
Free Base

>  <CAS> (417)
1092351-67-1

>  <URL> (417)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C23H22N6O2

>  <MolWeight> (418)
414.45978

>  <Cat> (418)
S2219

>  <Name> (418)
Momelotinib (CYT387)

>  <Synonyms> (418)
CYT 11387 

>  <Target> (418)
JAK 

>  <Form> (418)
Free Base

>  <CAS> (418)
1056634-68-4

>  <URL> (418)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (419)
419

>  <Formula> (419)
C27H27N5O2

>  <MolWeight> (419)
453.53558

>  <Cat> (419)
S2220

>  <Name> (419)
SB590885

>  <Synonyms> (419)
GSK2118436 

>  <Target> (419)
Raf

>  <Form> (419)
Free Base

>  <CAS> (419)
405554-55-4 

>  <URL> (419)
http://www.selleckchem.com/products/SB590885.html

$$$$
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C22H18O11

>  <MolWeight> (420)
458.37172

>  <Cat> (420)
S2250

>  <Name> (420)
(-)-Epigallocatechin gallate

>  <Synonyms> (420)
EGCG

>  <Target> (420)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (420)
Free Base

>  <CAS> (420)
989-51-5

>  <URL> (420)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/12251915142D

 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
    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
    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> (421)
421

>  <Formula> (421)
C10H8O3

>  <MolWeight> (421)
176.16872

>  <Cat> (421)
S2256

>  <Name> (421)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (421)
4-MU

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <CAS> (421)
90-33-5

>  <URL> (421)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
Andrographolide.cdx
csChFnd80/12251915142D

 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
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4772    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
  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  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C20H30O5

>  <MolWeight> (422)
350.4492

>  <Cat> (422)
S2261

>  <Name> (422)
Andrographolide

>  <Synonyms> (422)
N/A

>  <Target> (422)
NF-¦ÊB

>  <Form> (422)
Free Base

>  <CAS> (422)
5508-58-7

>  <URL> (422)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/12251915142D

 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
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
  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> (423)
423

>  <Formula> (423)
C15H10O5

>  <MolWeight> (423)
270.2369

>  <Cat> (423)
S2262

>  <Name> (423)
Apigenin

>  <Synonyms> (423)
N/A

>  <Target> (423)
P450

>  <Form> (423)
Free Base

>  <CAS> (423)
520-36-5

>  <URL> (423)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/12251915142D

 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
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  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
    6.0538    1.3951    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    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
   10.8993    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    1.3976    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
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C12H16O7

>  <MolWeight> (424)
272.25124

>  <Cat> (424)
S2263

>  <Name> (424)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (424)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (424)
Estrogen/progestogen Receptor

>  <Form> (424)
Free Base

>  <CAS> (424)
497-76-7

>  <URL> (424)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/12251915142D

 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  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
    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 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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  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
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C15H10O5

>  <MolWeight> (425)
270.2369

>  <Cat> (425)
S2268

>  <Name> (425)
Baicalein

>  <Synonyms> (425)
N/A

>  <Target> (425)
P450

>  <Form> (425)
Free Base

>  <CAS> (425)
491-67-8

>  <URL> (425)
http://www.selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/12251915142D

 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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>  <Mol_ID> (426)
426

>  <Formula> (426)
C14H11N

>  <MolWeight> (426)
193.24384

>  <Cat> (426)
S2809

>  <Name> (426)
MPEP

>  <Synonyms> (426)
N/A 

>  <Target> (426)
GluR

>  <Form> (426)
Free Base

>  <CAS> (426)
96206-92-7

>  <URL> (426)
http://www.selleckchem.com/products/mpep.html

$$$$
PNU200577.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (427)
427

>  <Formula> (427)
C22H31NO2

>  <MolWeight> (427)
341.48704

>  <Cat> (427)
S2659

>  <Name> (427)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (427)
N/A

>  <Target> (427)
AChR 

>  <Form> (427)
Free Base

>  <CAS> (427)
207679-81-0

>  <URL> (427)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (428)
428

>  <Formula> (428)
C21H18O11

>  <MolWeight> (428)
446.36102

>  <Cat> (428)
S2269

>  <Name> (428)
Baicalin

>  <Synonyms> (428)
N/A

>  <Target> (428)
GABA Receptor

>  <Form> (428)
Free Base

>  <CAS> (428)
21967-41-9

>  <URL> (428)
http://www.selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (429)
429

>  <Formula> (429)
C24H33ClN4O6

>  <MolWeight> (429)
508.99502

>  <Cat> (429)
S2228

>  <Name> (429)
Belnacasan (VX-765)

>  <Synonyms> (429)
N/A

>  <Target> (429)
Caspase

>  <Form> (429)
Free Base

>  <CAS> (429)
273404-37-8

>  <URL> (429)
http://www.selleckchem.com/products/VX-765.html

$$$$
Cryptotanshinone.cdx
csChFnd80/12251915142D

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 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> (430)
430

>  <Formula> (430)
C19H20O3

>  <MolWeight> (430)
296.3603

>  <Cat> (430)
S2285

>  <Name> (430)
Cryptotanshinone

>  <Synonyms> (430)
N/A

>  <Target> (430)
STAT

>  <Form> (430)
Free Base

>  <CAS> (430)
35825-57-1

>  <URL> (430)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/12251915142D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C20H25ClN2O5

>  <MolWeight> (431)
408.8759

>  <Cat> (431)
S1905

>  <Name> (431)
Amlodipine (Norvasc)

>  <Synonyms> (431)
Istin, Norvasc, Caduet

>  <Target> (431)
Calcium Channel

>  <Form> (431)
Free Base

>  <CAS> (431)
88150-42-9

>  <URL> (431)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/12251915142D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C20H16N2O5

>  <MolWeight> (432)
364.35144

>  <Cat> (432)
S2423

>  <Name> (432)
10-Hydroxycamptothecin

>  <Synonyms> (432)
N/A 

>  <Target> (432)
Topoisomerase

>  <Form> (432)
Free Base

>  <CAS> (432)
19685-09-7

>  <URL> (432)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Formononetin.cdx
csChFnd80/12251915142D

 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> (433)
433

>  <Formula> (433)
C16H12O4

>  <MolWeight> (433)
268.26408

>  <Cat> (433)
S2299

>  <Name> (433)
Formononetin (Formononetol)

>  <Synonyms> (433)
Biochanin B, Formononetol 

>  <Target> (433)
Others

>  <Form> (433)
Free Base

>  <CAS> (433)
485-72-3

>  <URL> (433)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/12251915142D

 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
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   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
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
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 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> (434)
434

>  <Formula> (434)
C42H62O16

>  <MolWeight> (434)
822.93208

>  <Cat> (434)
S2302

>  <Name> (434)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (434)
N/A

>  <Target> (434)
Others

>  <Form> (434)
Free Base

>  <CAS> (434)
1405-86-3

>  <URL> (434)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Rotundine.cdx
csChFnd80/12251915142D

 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
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    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> (435)
435

>  <Formula> (435)
C21H25NO4

>  <MolWeight> (435)
355.4275

>  <Cat> (435)
S2437

>  <Name> (435)
Rotundine

>  <Synonyms> (435)
N/A 

>  <Target> (435)
Dopamine Receptor

>  <Form> (435)
Free Base

>  <CAS> (435)
483-14-7

>  <URL> (435)
http://www.selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/12251915142D

 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> (436)
436

>  <Formula> (436)
C12H18N2O3S

>  <MolWeight> (436)
270.34792

>  <Cat> (436)
S2443

>  <Name> (436)
Tolbutamide

>  <Synonyms> (436)
N/A 

>  <Target> (436)
Potassium Channel 

>  <Form> (436)
Free Base

>  <CAS> (436)
64-77-7

>  <URL> (436)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/12251915142D

 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> (437)
437

>  <Formula> (437)
C16H14O6

>  <MolWeight> (437)
302.27876

>  <Cat> (437)
S2308

>  <Name> (437)
Hesperetin

>  <Synonyms> (437)
N/A

>  <Target> (437)
Histamine Receptor

>  <Form> (437)
Free Base

>  <CAS> (437)
520-33-2

>  <URL> (437)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Honokiol.cdx
csChFnd80/12251915142D

 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> (438)
438

>  <Formula> (438)
C18H18O2

>  <MolWeight> (438)
266.33432

>  <Cat> (438)
S2310

>  <Name> (438)
Honokiol

>  <Synonyms> (438)
N/A

>  <Target> (438)
Akt, MEK

>  <Form> (438)
Free Base

>  <CAS> (438)
35354-74-6

>  <URL> (438)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/12251915142D

 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
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   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
    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
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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>  <Mol_ID> (439)
439

>  <Formula> (439)
C33H40O15

>  <MolWeight> (439)
676.6617

>  <Cat> (439)
S2312

>  <Name> (439)
Icariin

>  <Synonyms> (439)
N/A

>  <Target> (439)
PDE

>  <Form> (439)
Free Base

>  <CAS> (439)
489-32-7

>  <URL> (439)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C9H9NO

>  <MolWeight> (440)
147.17386

>  <Cat> (440)
S2313

>  <Name> (440)
Indole-3-carbinol

>  <Synonyms> (440)
N/A

>  <Target> (440)
NF-¦ÊB

>  <Form> (440)
Free Base

>  <CAS> (440)
700-06-1

>  <URL> (440)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Limonin.cdx
csChFnd80/12251915142D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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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  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
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M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C26H30O8

>  <MolWeight> (441)
470.5116

>  <Cat> (441)
S2319

>  <Name> (441)
Limonin

>  <Synonyms> (441)
N/A

>  <Target> (441)
Others

>  <Form> (441)
Free Base

>  <CAS> (441)
1180-71-8

>  <URL> (441)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/12251915142D

 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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C15H10O6

>  <MolWeight> (442)
286.2363

>  <Cat> (442)
S2320

>  <Name> (442)
Luteolin

>  <Synonyms> (442)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (442)
PDE

>  <Form> (442)
Free Base

>  <CAS> (442)
491-70-3 

>  <URL> (442)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/12251915142D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C18H18O2

>  <MolWeight> (443)
266.33432

>  <Cat> (443)
S2321

>  <Name> (443)
Magnolol

>  <Synonyms> (443)
2,2'-Bichavicol

>  <Target> (443)
NF-¦ÊB

>  <Form> (443)
Free Base

>  <CAS> (443)
528-43-8

>  <URL> (443)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/12251915142D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    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> (444)
444

>  <Formula> (444)
C15H12O8

>  <MolWeight> (444)
320.25098

>  <Cat> (444)
S2325

>  <Name> (444)
Morin hydrate (Aurantica)

>  <Synonyms> (444)
N/A

>  <Target> (444)
Others

>  <Form> (444)
Hydrate

>  <CAS> (444)
6202-27-3

>  <URL> (444)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/12251915142D

 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> (445)
445

>  <Formula> (445)
C15H10O8

>  <MolWeight> (445)
318.2351

>  <Cat> (445)
S2326

>  <Name> (445)
Myricetin (Cannabiscetin)

>  <Synonyms> (445)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (445)
NULL

>  <Form> (445)
Free Base

>  <CAS> (445)
529-44-2

>  <URL> (445)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Nalidixic acid.cdx
csChFnd80/12251915142D

 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> (446)
446

>  <Formula> (446)
C12H12N2O3

>  <MolWeight> (446)
232.23528

>  <Cat> (446)
S2328

>  <Name> (446)
Nalidixic acid (NegGram)

>  <Synonyms> (446)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (446)
Topoisomerase

>  <Form> (446)
Free Base

>  <CAS> (446)
389-08-2

>  <URL> (446)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/12251915142D

 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> (447)
447

>  <Formula> (447)
C27H32O14

>  <MolWeight> (447)
580.53458

>  <Cat> (447)
S2329

>  <Name> (447)
Naringin (Naringoside)

>  <Synonyms> (447)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (447)
P450 (e.g. CYP17)

>  <Form> (447)
Free Base

>  <CAS> (447)
10236-47-2 

>  <URL> (447)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/12251915142D

 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> (448)
448

>  <Formula> (448)
C21H22O8

>  <MolWeight> (448)
402.39458

>  <Cat> (448)
S2333

>  <Name> (448)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (448)
N/A 

>  <Target> (448)
MMP

>  <Form> (448)
Free Base

>  <CAS> (448)
478-01-3

>  <URL> (448)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Paeonol.cdx
csChFnd80/12251915142D

 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> (449)
449

>  <Formula> (449)
C9H10O3

>  <MolWeight> (449)
166.1739

>  <Cat> (449)
S2339

>  <Name> (449)
Paeonol (Peonol)

>  <Synonyms> (449)
Peonol

>  <Target> (449)
MAO

>  <Form> (449)
Free Base

>  <CAS> (449)
552-41-0 

>  <URL> (449)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/12251915142D

 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> (450)
450

>  <Formula> (450)
C15H20O3

>  <MolWeight> (450)
248.3175

>  <Cat> (450)
S2341

>  <Name> (450)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (450)
N/A 

>  <Target> (450)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (450)
Free Base

>  <CAS> (450)
20554-84-1

>  <URL> (450)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/12251915142D

 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> (451)
451

>  <Formula> (451)
C15H14O5

>  <MolWeight> (451)
274.26866

>  <Cat> (451)
S2342

>  <Name> (451)
Phloretin

>  <Synonyms> (451)
Dihydronaringenin

>  <Target> (451)
SGLT

>  <Form> (451)
Free Base

>  <CAS> (451)
60-82-2

>  <URL> (451)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/12251915142D

 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> (452)
452

>  <Formula> (452)
C21H24O10

>  <MolWeight> (452)
436.40926

>  <Cat> (452)
S2343

>  <Name> (452)
Phlorizin (Phloridzin)

>  <Synonyms> (452)
Phlorhizin, Phlorizoside 

>  <Target> (452)
SGLT

>  <Form> (452)
Free Base

>  <CAS> (452)
60-81-1

>  <URL> (452)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/12251915142D

 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> (453)
453

>  <Formula> (453)
C17H19NO3

>  <MolWeight> (453)
285.33766

>  <Cat> (453)
S2344

>  <Name> (453)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (453)
Piperin 

>  <Target> (453)
P450 (e.g. CYP17)

>  <Form> (453)
Free Base

>  <CAS> (453)
94-62-2 

>  <URL> (453)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/12251915142D

 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> (454)
454

>  <Formula> (454)
C21H20O10

>  <MolWeight> (454)
432.3775

>  <Cat> (454)
S2346

>  <Name> (454)
Puerarin (Kakonein)

>  <Synonyms> (454)
NPI-31G 

>  <Target> (454)
5-HT Receptor

>  <Form> (454)
Free Base

>  <CAS> (454)
3681-99-0

>  <URL> (454)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Rutaecarpine.cdx
csChFnd80/12251915142D

 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> (455)
455

>  <Formula> (455)
C18H13N3O

>  <MolWeight> (455)
287.31532

>  <Cat> (455)
S2349

>  <Name> (455)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (455)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (455)
COX

>  <Form> (455)
Free Base

>  <CAS> (455)
84-26-4

>  <URL> (455)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Salicin.cdx
csChFnd80/12251915142D

 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> (456)
456

>  <Formula> (456)
C13H18O7

>  <MolWeight> (456)
286.27782

>  <Cat> (456)
S2351

>  <Name> (456)
Salicin (Salicoside, Salicine)

>  <Synonyms> (456)
Salicoside, Salicine

>  <Target> (456)
COX

>  <Form> (456)
Free Base

>  <CAS> (456)
138-52-3

>  <URL> (456)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/12251915142D

 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> (457)
457

>  <Formula> (457)
C15H12O8

>  <MolWeight> (457)
320.25098

>  <Cat> (457)
S2399

>  <Name> (457)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (457)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (457)
Others

>  <Form> (457)
Free Base

>  <CAS> (457)
27200-12-0

>  <URL> (457)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/12251915142D

 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> (458)
458

>  <Formula> (458)
C9H9NaO5

>  <MolWeight> (458)
220.15453

>  <Cat> (458)
S2401

>  <Name> (458)
Sodium Danshensu

>  <Synonyms> (458)
N/A

>  <Target> (458)
P450

>  <Form> (458)
Sodium Salt

>  <CAS> (458)
67920-52-9

>  <URL> (458)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/12251915142D

 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> (459)
459

>  <Formula> (459)
C15H12O4

>  <MolWeight> (459)
256.25338

>  <Cat> (459)
S2404

>  <Name> (459)
Isoliquiritigenin

>  <Synonyms> (459)
N/A

>  <Target> (459)
Others

>  <Form> (459)
Free Base

>  <CAS> (459)
961-29-5

>  <URL> (459)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/12251915142D

 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> (460)
460

>  <Formula> (460)
C15H22N2O

>  <MolWeight> (460)
246.34798

>  <Cat> (460)
S2405

>  <Name> (460)
Sophocarpine

>  <Synonyms> (460)
N/A

>  <Target> (460)
Others

>  <Form> (460)
Free Base

>  <CAS> (460)
6483-15-4

>  <URL> (460)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/12251915142D

 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> (461)
461

>  <Formula> (461)
C15H10O4

>  <MolWeight> (461)
254.2375

>  <Cat> (461)
S2406

>  <Name> (461)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (461)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (461)
EGFR, mTOR

>  <Form> (461)
Free Base

>  <CAS> (461)
481-74-3

>  <URL> (461)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Amantadine HCl.cdx
csChFnd80/12251915142D

 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> (462)
462

>  <Formula> (462)
C10H18ClN

>  <MolWeight> (462)
187.70962

>  <Cat> (462)
S2451

>  <Name> (462)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (462)
Symmetrel

>  <Target> (462)
Dopamine Receptor

>  <Form> (462)
Hydrochloride

>  <CAS> (462)
665-66-7

>  <URL> (462)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/12251915142D

 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> (463)
463

>  <Formula> (463)
C13H19Cl2NO

>  <MolWeight> (463)
276.20206

>  <Cat> (463)
S2452

>  <Name> (463)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (463)
Wellbutrin, Zyban, Budeprion

>  <Target> (463)
Dopamine Receptor

>  <Form> (463)
Hydrochloride

>  <CAS> (463)
31677-93-7

>  <URL> (463)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/12251915142D

 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> (464)
464

>  <Formula> (464)
C10H16ClN3O5

>  <MolWeight> (464)
293.70414

>  <Cat> (464)
S2453

>  <Name> (464)
Benserazide HCl

>  <Synonyms> (464)
Ro-4-4602

>  <Target> (464)
Dopamine Receptor

>  <Form> (464)
Hydrochloride

>  <CAS> (464)
14919-77-8

>  <URL> (464)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/12251915142D

 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> (465)
465

>  <Formula> (465)
C18H29ClN2O

>  <MolWeight> (465)
324.88866

>  <Cat> (465)
S2454

>  <Name> (465)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (465)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (465)
Sodium Channel

>  <Form> (465)
Hydrochloride

>  <CAS> (465)
18010-40-7

>  <URL> (465)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/12251915142D

 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> (466)
466

>  <Formula> (466)
C17H20Cl2N2S

>  <MolWeight> (466)
355.3251

>  <Cat> (466)
S2456

>  <Name> (466)
Chlorpromazine HCl

>  <Synonyms> (466)
Sonazine

>  <Target> (466)
Dopamine Receptor, Potassium Channel

>  <Form> (466)
Hydrochloride

>  <CAS> (466)
69-09-0

>  <URL> (466)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clozapine.cdx
csChFnd80/12251915142D

 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> (467)
467

>  <Formula> (467)
C18H19ClN4

>  <MolWeight> (467)
326.82326

>  <Cat> (467)
S2459

>  <Name> (467)
Clozapine (Clozaril)

>  <Synonyms> (467)
Leponex, Fazaclo

>  <Target> (467)
5-HT Receptor

>  <Form> (467)
Free Base

>  <CAS> (467)
5786-21-0

>  <URL> (467)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/12251915142D

 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> (468)
468

>  <Formula> (468)
C16H14O4

>  <MolWeight> (468)
270.27996

>  <Cat> (468)
S3942

>  <Name> (468)
Cardamonin

>  <Synonyms> (468)
Alpinetin chalcone

>  <Target> (468)
Calcium Channel

>  <Form> (468)
free base

>  <CAS> (468)
18956-16-6

>  <URL> (468)
http://selleckchem.com/products/cardamonin.html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/12251915142D

 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> (469)
469

>  <Formula> (469)
C19H28O2

>  <MolWeight> (469)
288.42442

>  <Cat> (469)
S2604

>  <Name> (469)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (469)
DHEA

>  <Target> (469)
Androgen Receptor

>  <Form> (469)
Free Base

>  <CAS> (469)
53-43-0

>  <URL> (469)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Domperidone.cdx
csChFnd80/12251915142D

 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> (470)
470

>  <Formula> (470)
C22H24ClN5O2

>  <MolWeight> (470)
425.91126

>  <Cat> (470)
S2461

>  <Name> (470)
Domperidone (Motilium)

>  <Synonyms> (470)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (470)
Dopamine Receptor

>  <Form> (470)
Free Base

>  <CAS> (470)
57808-66-9

>  <URL> (470)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/12251915142D

 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> (471)
471

>  <Formula> (471)
C18H24O3

>  <MolWeight> (471)
288.38136

>  <Cat> (471)
S2466

>  <Name> (471)
Estriol

>  <Synonyms> (471)
Oestriol

>  <Target> (471)
Estrogen/progestogen Receptor

>  <Form> (471)
Free Base

>  <CAS> (471)
50-27-1

>  <URL> (471)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/12251915142D

 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
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C30H60I3N3O3

>  <MolWeight> (472)
891.52911

>  <Cat> (472)
S2471

>  <Name> (472)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (472)
Flaxedil

>  <Target> (472)
AChR

>  <Form> (472)
tri-quaternary-N iodide salt

>  <CAS> (472)
65-29-2

>  <URL> (472)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/12251915142D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C18H22O2

>  <MolWeight> (473)
270.36608

>  <Cat> (473)
S2473

>  <Name> (473)
Hexestrol (Bibenzyl)

>  <Synonyms> (473)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (473)
Estrogen/progestogen Receptor

>  <Form> (473)
Free Base

>  <CAS> (473)
84-16-2

>  <URL> (473)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/12251915142D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.1000    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
   10.8909    2.7976    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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  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
 19 20  1  0  0  0  0
 16 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 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 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C29H31N7O

>  <MolWeight> (474)
493.60274

>  <Cat> (474)
S2475

>  <Name> (474)
Imatinib (STI571) 

>  <Synonyms> (474)
STI571, Glivec

>  <Form> (474)
Free Base

>  <CAS> (474)
152459-95-5

>  <URL> (474)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Manidipine.cdx
csChFnd80/12251915142D

 45 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
    3.6289    4.8951    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
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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475

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C35H38N4O6

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610.69942

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S2481

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Manidipine (Manyper)

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Artedil, Iperten 

>  <Target> (475)
Calcium Channel

>  <Form> (475)
Free Base

>  <CAS> (475)
89226-50-6

>  <URL> (475)
http://www.selleckchem.com/products/Manidipine(Manyper).html

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>  <Mol_ID> (476)
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>  <Cat> (476)
S2714

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LY411575

>  <Synonyms> (476)
N/A 

>  <Target> (476)
Gamma-secretase

>  <Form> (476)
Free Base

>  <CAS> (476)
209984-57-6

>  <URL> (476)
http://www.selleckchem.com/products/ly-411575.html

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>  <Cat> (477)
S2680

>  <Name> (477)
PCI-32765 (Ibrutinib)

>  <Synonyms> (477)
N/A

>  <Target> (477)
Src

>  <Form> (477)
Free Base

>  <CAS> (477)
936563-96-1

>  <URL> (477)
http://www.selleckchem.com/products/pci-32765.html

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478

>  <Formula> (478)
C28H32N4O3S

>  <MolWeight> (478)
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>  <Cat> (478)
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>  <Name> (478)
TAK-901

>  <Synonyms> (478)
N/A

>  <Target> (478)
Aurora Kinase

>  <Form> (478)
Free Base

>  <CAS> (478)
934541-31-8

>  <URL> (478)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (479)
479

>  <Formula> (479)
C26H35N7O2S

>  <MolWeight> (479)
509.6668

>  <Cat> (479)
S2692

>  <Name> (479)
TG101209

>  <Synonyms> (479)
N/A

>  <Target> (479)
Flt, JAK, c-RET

>  <Form> (479)
Free Base

>  <CAS> (479)
936091-14-4

>  <URL> (479)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (480)
480

>  <Formula> (480)
C28H21N7OS

>  <MolWeight> (480)
503.57764

>  <Cat> (480)
S2719

>  <Name> (480)
AMG 900

>  <Synonyms> (480)
N/A

>  <Target> (480)
Aurora Kinase

>  <Form> (480)
Free Base

>  <CAS> (480)
945595-80-2

>  <URL> (480)
http://www.selleckchem.com/products/amg-900.html

$$$$
Manidipine HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (481)
481

>  <Formula> (481)
C35H40Cl2N4O6

>  <MolWeight> (481)
683.6213

>  <Cat> (481)
S2482

>  <Name> (481)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (481)
N/A

>  <Target> (481)
Calcium Channel

>  <Form> (481)
Dihydrochloride

>  <CAS> (481)
89226-75-5

>  <URL> (481)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Milrinone.cdx
csChFnd80/12251915142D

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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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 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
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C12H9N3O

>  <MolWeight> (482)
211.21936

>  <Cat> (482)
S2484

>  <Name> (482)
Milrinone (Primacor)

>  <Synonyms> (482)
Primacor

>  <Target> (482)
ATPase

>  <Form> (482)
Free Base

>  <CAS> (482)
78415-72-2

>  <URL> (482)
http://www.selleckchem.com/products/Milrinone(Primacor).html

$$$$

csChFnd80/12251915142D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C22H30Cl2N4O6

>  <MolWeight> (483)
517.4028

>  <Cat> (483)
S2485

>  <Name> (483)
Mitoxantrone 2HCl

>  <Synonyms> (483)
NSC-301739

>  <Target> (483)
Topoisomerase

>  <Form> (483)
Dihydrochloride

>  <CAS> (483)
70476-82-3

>  <URL> (483)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Mycophenolic acid.cdx
csChFnd80/12251915142D

 23 24  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    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> (484)
484

>  <Formula> (484)
C17H20O6

>  <MolWeight> (484)
320.3371

>  <Cat> (484)
S2487

>  <Name> (484)
Mycophenolic acid

>  <Synonyms> (484)
Mycophenolate, RS-61443

>  <Target> (484)
Dehydrogenase

>  <Form> (484)
Free Base

>  <CAS> (484)
24280-93-1

>  <URL> (484)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Nitrendipine.cdx
csChFnd80/12251915142D

 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> (485)
485

>  <Formula> (485)
C18H20N2O6

>  <MolWeight> (485)
360.3612

>  <Cat> (485)
S2491

>  <Name> (485)
Nitrendipine

>  <Synonyms> (485)
N/A

>  <Target> (485)
Calcium Channel

>  <Form> (485)
Free Base

>  <CAS> (485)
39562-70-4

>  <URL> (485)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Olanzapine.cdx
csChFnd80/12251915142D

 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> (486)
486

>  <Formula> (486)
C17H20N4S

>  <MolWeight> (486)
312.4325

>  <Cat> (486)
S2493

>  <Name> (486)
Olanzapine (Zyprexa)

>  <Synonyms> (486)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (486)
5-HT Receptor, Dopamine Receptor

>  <Form> (486)
Free Base

>  <CAS> (486)
132539-06-1

>  <URL> (486)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/12251915142D

 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
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    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (487)
487

>  <Formula> (487)
C21H24ClNO3

>  <MolWeight> (487)
373.87316

>  <Cat> (487)
S2494

>  <Name> (487)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (487)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (487)
Histamine Receptor

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
140462-76-6

>  <URL> (487)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/12251915142D

 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> (488)
488

>  <Formula> (488)
C13H12N2O2

>  <MolWeight> (488)
228.24658

>  <Cat> (488)
S2496

>  <Name> (488)
Ozagrel

>  <Synonyms> (488)
OKY 046 

>  <Target> (488)
Factor Xa

>  <Form> (488)
Free Base

>  <CAS> (488)
82571-53-7

>  <URL> (488)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/12251915142D

 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
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    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
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   11.4579    8.0546    0.0000 O   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
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  0  0  0  0
  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
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 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
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 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 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 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 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C35H60Br2N2O4

>  <MolWeight> (489)
732.6699

>  <Cat> (489)
S2497

>  <Name> (489)
Pancuronium dibromide

>  <Synonyms> (489)
N/A

>  <Target> (489)
AChR

>  <Form> (489)
di-quaternary-N bromide salt

>  <CAS> (489)
15500-66-0

>  <URL> (489)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/12251915142D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1  7  1  0  0  0  0
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 21 26  1  0  0  0  0
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 14 23  1  0  0  0  0
 33 34  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> (490)
490

>  <Formula> (490)
C25H17F2N5O3S

>  <MolWeight> (490)
505.4959864

>  <Cat> (490)
S2658

>  <Name> (490)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (490)
N/A 

>  <Target> (490)
PI3K, mTOR

>  <Form> (490)
Free Base

>  <CAS> (490)
1086062-66-9 

>  <URL> (490)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/12251915142D

 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
    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
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   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
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   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
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   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
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  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
   12.0991    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
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  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 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
 17 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
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C21H23NO4S

>  <MolWeight> (491)
385.47662

>  <Cat> (491)
S2503

>  <Name> (491)
Racecadotril (Acetorphan)

>  <Synonyms> (491)
Acetorphan

>  <Target> (491)
Opioid Receptor

>  <Form> (491)
Free Base

>  <CAS> (491)
81110-73-8

>  <URL> (491)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/12251915142D

 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
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  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
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 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> (492)
492

>  <Formula> (492)
C17H22BrNO4

>  <MolWeight> (492)
384.26488

>  <Cat> (492)
S2508

>  <Name> (492)
Scopolamine hydrobromide

>  <Synonyms> (492)
N/A

>  <Target> (492)
AChR

>  <Form> (492)
Hydrobromide

>  <CAS> (492)
114-49-8

>  <URL> (492)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/12251915142D

 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
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (493)
493

>  <Formula> (493)
C12H21ClN2O3S

>  <MolWeight> (493)
308.82474

>  <Cat> (493)
S2509

>  <Name> (493)
Sotalol HCl

>  <Synonyms> (493)
Sotalex

>  <Target> (493)
Adrenergic Receptor

>  <Form> (493)
Hydrochloride

>  <CAS> (493)
959-24-0

>  <URL> (493)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/12251915142D

 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
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 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> (494)
494

>  <Formula> (494)
C21H26ClN

>  <MolWeight> (494)
327.89084

>  <Cat> (494)
S2557

>  <Name> (494)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (494)
Zabel

>  <Target> (494)
Antifection

>  <Form> (494)
Hydrochloride

>  <CAS> (494)
78628-80-5

>  <URL> (494)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/12251915142D

 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
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    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
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   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
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C23H39ClN6O7S

>  <MolWeight> (495)
579.10976

>  <Cat> (495)
S2515

>  <Name> (495)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (495)
Levitra 

>  <Target> (495)
PDE

>  <Form> (495)
Hydrochloride trihydrate

>  <CAS> (495)
224785-90-4

>  <URL> (495)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C20H24ClN

>  <MolWeight> (496)
313.86426

>  <Cat> (496)
S2517

>  <Name> (496)
Maprotiline hydrochloride

>  <Synonyms> (496)
Deprilept, Ludiomil, Psymion

>  <Target> (496)
Reuptake inhibitor

>  <Form> (496)
Hydrochloride

>  <CAS> (496)
10347-81-6

>  <URL> (496)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Asaraldehyde.cdx
csChFnd80/12251915142D

 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
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    7.2831    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  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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C10H12O4

>  <MolWeight> (497)
196.19988

>  <Cat> (497)
S2531

>  <Name> (497)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (497)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (497)
COX

>  <Form> (497)
Free Base

>  <CAS> (497)
4460-86-0 

>  <URL> (497)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
untitled.cdx
csChFnd80/12251915142D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    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
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 12  7  1  0  0  0  0
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 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C19H18ClN3O5S

>  <MolWeight> (498)
435.88132

>  <Cat> (498)
S3002

>  <Name> (498)
Rivaroxaban (Xarelto)

>  <Synonyms> (498)
N/A 

>  <Target> (498)
Factor Xa

>  <Form> (498)
Free Base

>  <CAS> (498)
366789-02-8

>  <URL> (498)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/12251915142D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C19H34ClNO2

>  <MolWeight> (499)
343.93176

>  <Cat> (499)
S5002

>  <Name> (499)
Fingolimod (FTY720) HCl

>  <Synonyms> (499)
Gilenia 

>  <Target> (499)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (499)
Hydrochloride

>  <URL> (499)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/12251915142D

 57 60  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C43H68ClNO11

>  <MolWeight> (500)
810.45312

>  <Cat> (500)
S5004

>  <Name> (500)
Pimecrolimus

>  <Synonyms> (500)
Elidel, SDZ-ASM-981

>  <Target> (500)
Others

>  <Form> (500)
Free Base

>  <CAS> (500)
137071-32-0

>  <URL> (500)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
CP-690550 citrate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C22H28N6O8

>  <MolWeight> (501)
504.49312

>  <Cat> (501)
S5001

>  <Name> (501)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (501)
N/A 

>  <Target> (501)
JAK

>  <Form> (501)
Citrate

>  <CAS> (501)
540737-29-9

>  <URL> (501)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C22H18FN7O

>  <MolWeight> (502)
415.4230232

>  <Cat> (502)
S2226

>  <Name> (502)
CAL-101 (GS-1101)

>  <Synonyms> (502)
CAL101

>  <Target> (502)
PI3K 

>  <Form> (502)
Free Base

>  <CAS> (502)
870281-82-6

>  <URL> (502)
http://www.selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C34H50N8O3

>  <MolWeight> (503)
618.8126

>  <Cat> (503)
S2235

>  <Name> (503)
BI6727 (Volasertib)

>  <Synonyms> (503)
N/A 

>  <Target> (503)
PLK 

>  <Form> (503)
Free Base

>  <CAS> (503)
755038-65-4

>  <URL> (503)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C28H23N7O2

>  <MolWeight> (504)
489.52792

>  <Cat> (504)
S2227

>  <Name> (504)
PIK-294

>  <Synonyms> (504)
N/A 

>  <Target> (504)
PI3K 

>  <Form> (504)
Free Base

>  <CAS> (504)
900185-02-6

>  <URL> (504)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C14H22N4O4S

>  <MolWeight> (505)
342.41388

>  <Cat> (505)
S2225

>  <Name> (505)
TAME

>  <Synonyms> (505)
N/A

>  <Target> (505)
APC

>  <Form> (505)
Free Base

>  <CAS> (505)
901-47-3

>  <URL> (505)
http://www.selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/12251915142D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 22  4  1  0  0  0  0
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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C20H16ClN5O3

>  <MolWeight> (506)
409.82574

>  <Cat> (506)
S2231

>  <Name> (506)
Telatinib (BAY 57-9352)

>  <Synonyms> (506)
N/A 

>  <Target> (506)
VEGFR, PDGFR, c-Kit

>  <Form> (506)
Free Base

>  <CAS> (506)
332012-40-5

>  <URL> (506)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/12251915142D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C19H24Cl2N2

>  <MolWeight> (507)
351.31326

>  <Cat> (507)
S2541

>  <Name> (507)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (507)
Anafranil

>  <Target> (507)
5-HT Receptor

>  <Form> (507)
Hydrochloride

>  <CAS> (507)
17321-77-6

>  <URL> (507)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
AZD5438.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (508)
508

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C18H21N5O2S

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S2621

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AZD5438

>  <Synonyms> (508)
N/A 

>  <Target> (508)
CDK

>  <Form> (508)
Free Base

>  <CAS> (508)
602306-29-6 

>  <URL> (508)
http://www.selleckchem.com/products/AZD5438.html

$$$$
MG132.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (509)
509

>  <Formula> (509)
C26H41N3O5

>  <MolWeight> (509)
475.62084

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S2619

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MG-132

>  <Synonyms> (509)
N/A 

>  <Target> (509)
Proteasome

>  <Form> (509)
Free Base

>  <CAS> (509)
133407-82-6 

>  <URL> (509)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (510)
510

>  <Formula> (510)
C21H22N6O3

>  <MolWeight> (510)
406.43778

>  <Cat> (510)
S2624

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OSI-027

>  <Synonyms> (510)
N/A 

>  <Target> (510)
mTOR

>  <Form> (510)
Free Base

>  <CAS> (510)
936890-98-1

>  <URL> (510)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (511)
511

>  <Formula> (511)
C17H17N7

>  <MolWeight> (511)
319.36378

>  <Cat> (511)
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>  <Name> (511)
PP-121

>  <Synonyms> (511)
N/A

>  <Target> (511)
DNA-PK, mTOR, PDGF

>  <Form> (511)
Free Base

>  <CAS> (511)
1092788-83-4

>  <URL> (511)
http://www.selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
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M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C25H30ClNO3

>  <MolWeight> (512)
427.9636

>  <Cat> (512)
S2549

>  <Name> (512)
Trospium chloride (Sanctura)

>  <Synonyms> (512)
Sanctura

>  <Target> (512)
AChR

>  <Form> (512)
quaternary-N chloride salt

>  <CAS> (512)
10405-02-4

>  <URL> (512)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/12251915142D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C26H37NO7

>  <MolWeight> (513)
475.57448

>  <Cat> (513)
S2550

>  <Name> (513)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (513)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (513)
AChR

>  <Form> (513)
Tartrate 

>  <CAS> (513)
124937-52-6

>  <URL> (513)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
WP1130.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C19H18BrN3O

>  <MolWeight> (514)
384.26972

>  <Cat> (514)
S2243

>  <Name> (514)
Degrasyn (WP1130)

>  <Synonyms> (514)
N/A

>  <Target> (514)
DUB, Bcr-Abl

>  <Form> (514)
Free Base

>  <CAS> (514)
856243-80-6

>  <URL> (514)
http://www.selleckchem.com/products/WP1130.html

$$$$
BKM-120.cdx
csChFnd80/12251915142D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 17  8  1  0  0  0  0
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M  END
>  <Mol_ID> (515)
515

>  <Formula> (515)
C18H21F3N6O2

>  <MolWeight> (515)
410.3935496

>  <Cat> (515)
S2247

>  <Name> (515)
BKM120 (NVP-BKM120)

>  <Synonyms> (515)
N/A 

>  <Target> (515)
PI3K

>  <Form> (515)
Free Base

>  <CAS> (515)
944396-07-0

>  <URL> (515)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/12251915142D

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PKC

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1009820-21-6

>  <URL> (516)
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>  <CAS> (517)
700874-72-2

>  <URL> (517)
http://www.selleckchem.com/products/ly2157299.html

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Free Base

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284035-33-2

>  <URL> (518)
http://www.selleckchem.com/products/nps-2143.html

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1035555-63-5

>  <URL> (519)
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mTOR

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Free Base

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1062159-35-6 

>  <URL> (538)
http://www.selleckchem.com/products/way-600.html

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>  <Synonyms> (539)
N/A

>  <Target> (539)
mTOR

>  <Form> (539)
Free Base

>  <CAS> (539)
1144068-46-1

>  <URL> (539)
http://www.selleckchem.com/products/wye-125132.html

$$$$
untitled.cdx
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>  <Mol_ID> (540)
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>  <Formula> (540)
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>  <Cat> (540)
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>  <Name> (540)
Odanacatib (MK 0822)

>  <Synonyms> (540)
MK0822

>  <Target> (540)
Cathepsin K

>  <Form> (540)
Free Base

>  <CAS> (540)
603139-19-1

>  <URL> (540)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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>  <Cat> (541)
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>  <Name> (541)
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>  <Synonyms> (541)
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>  <Target> (541)
IGF-1R

>  <Form> (541)
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1001350-96-4

>  <URL> (541)
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>  <Mol_ID> (542)
542

>  <Formula> (542)
C23H33NO7S2

>  <MolWeight> (542)
499.64062

>  <Cat> (542)
S2015

>  <Name> (542)
Suplatast tosylate

>  <Synonyms> (542)
IPD 1151T

>  <Target> (542)
IL Receptor

>  <Form> (542)
Tosylate

>  <CAS> (542)
94055-76-2

>  <URL> (542)
http://www.selleckchem.com/products/suplatast-tosilate.html

$$$$
TWS119.cdx
csChFnd80/12251915142D

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543

>  <Formula> (543)
C18H14N4O2

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318.32936

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S1590

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TWS119

>  <Synonyms> (543)
N/A

>  <Target> (543)
GSK-3

>  <Form> (543)
Free Base

>  <CAS> (543)
601514-19-6

>  <URL> (543)
http://www.selleckchem.com/products/TWS119.html

$$$$
Apatinib.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (544)
544

>  <Formula> (544)
C25H27N5O4S

>  <MolWeight> (544)
493.57798

>  <Cat> (544)
S2221

>  <Name> (544)
Apatinib mesylate

>  <Synonyms> (544)
YN968D1

>  <Target> (544)
VEGFR

>  <Form> (544)
mesylate

>  <CAS> (544)
811803-05-1

>  <URL> (544)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$
untitled.cdx
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>  <Mol_ID> (545)
545

>  <Formula> (545)
C25H26ClN5O3

>  <MolWeight> (545)
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>  <Cat> (545)
S1012

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BMS-536924

>  <Synonyms> (545)
N/A 

>  <Target> (545)
IGF-1R

>  <Form> (545)
Free Base

>  <CAS> (545)
468740-43-4

>  <URL> (545)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
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csChFnd80/12251915142D

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    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (546)
546

>  <Formula> (546)
C21H27N7O3

>  <MolWeight> (546)
425.48418

>  <Cat> (546)
S1113

>  <Name> (546)
GSK690693

>  <Synonyms> (546)
N/A

>  <Target> (546)
Akt

>  <Form> (546)
Free Base

>  <CAS> (546)
937174-76-0

>  <URL> (546)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/12251915142D

 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
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    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
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    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
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  8  9  1  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
 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
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 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> (547)
547

>  <Formula> (547)
C20H24O9

>  <MolWeight> (547)
408.39916

>  <Cat> (547)
S2026

>  <Name> (547)
Ginkgolide A

>  <Synonyms> (547)
BN52020

>  <Target> (547)
GABA Receptor

>  <Form> (547)
Free Base

>  <CAS> (547)
15291-75-5

>  <URL> (547)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/12251915142D

 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
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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
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   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
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   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  2  0  0  0  0
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 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C21H20O6

>  <MolWeight> (548)
368.3799

>  <Cat> (548)
S1848

>  <Name> (548)
Curcumin

>  <Synonyms> (548)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (548)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (548)
Free Base

>  <CAS> (548)
458-37-7

>  <URL> (548)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/12251915142D

 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
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    0.0000    3.3337    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
  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> (549)
549

>  <Formula> (549)
C20H22N2O6

>  <MolWeight> (549)
386.39848

>  <Cat> (549)
S2813

>  <Name> (549)
Ciproxifan Maleate

>  <Synonyms> (549)
FUB 359

>  <Target> (549)
Histamine Receptor 

>  <Form> (549)
Maleate

>  <CAS> (549)
184025-19-2

>  <URL> (549)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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550

>  <Formula> (550)
C18H22BrN5O3

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>  <Target> (550)
Chk

>  <Form> (550)
Free Base

>  <CAS> (550)
911222-45-2

>  <URL> (550)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Clinofbrate.cdx
csChFnd80/12251915142D

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>  <Cat> (551)
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Clinofibrate

>  <Synonyms> (551)
Lipoclin

>  <Target> (551)
RAAS

>  <Form> (551)
Free Base

>  <CAS> (551)
30299-08-2

>  <URL> (551)
http://www.selleckchem.com/products/clinofibrate.html

$$$$
GSK1120212.cdx
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>  <Mol_ID> (552)
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>  <Formula> (552)
C26H23FIN5O4

>  <MolWeight> (552)
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>  <Cat> (552)
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>  <Name> (552)
GSK1120212 (Trametinib)

>  <Synonyms> (552)
GSK212 

>  <Target> (552)
MEK 

>  <Form> (552)
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>  <CAS> (552)
871700-17-3

>  <URL> (552)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
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FAAH

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1196109-52-0

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N/A 

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HSP

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Free Base

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908115-27-5

>  <URL> (555)
http://www.selleckchem.com/products/pf-04929113.html

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>  <Target> (556)
5-HT Receptor

>  <Form> (556)
Dihydrochloride

>  <CAS> (556)
21102-95-4

>  <URL> (556)
http://www.selleckchem.com/products/bmy-7378.html

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M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C32H34Cl2N4O4S

>  <MolWeight> (557)
641.60776

>  <Cat> (557)
S1070

>  <Name> (557)
PHA-665752

>  <Synonyms> (557)
N/A 

>  <Target> (557)
c-Met

>  <Form> (557)
Free Base

>  <CAS> (557)
477575-56-7

>  <URL> (557)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C29H40N2O9

>  <MolWeight> (558)
560.6359

>  <Cat> (558)
S2713

>  <Name> (558)
Geldanamycin

>  <Synonyms> (558)
N/A

>  <Target> (558)
HSP

>  <Form> (558)
Free Base

>  <CAS> (558)
30562-34-6

>  <URL> (558)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
BRL15572.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C25H29Cl3N2O

>  <MolWeight> (559)
479.86956

>  <Cat> (559)
S2677

>  <Name> (559)
BRL-15572

>  <Synonyms> (559)
N/A

>  <Target> (559)
5-HT Receptor

>  <Form> (559)
Dihydrochloride

>  <CAS> (559)
193611-72-2

>  <URL> (559)
http://www.selleckchem.com/products/brl-15572.html

$$$$
KX2-391.cdx
csChFnd80/12251915142D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C26H29N3O3

>  <MolWeight> (560)
431.52676

>  <Cat> (560)
S2700

>  <Name> (560)
KX2-391

>  <Synonyms> (560)
N/A

>  <Target> (560)
Src

>  <Form> (560)
Free Base

>  <CAS> (560)
897016-82-9

>  <URL> (560)
http://www.selleckchem.com/products/kx2-391.html

$$$$
CP91149.cdx
csChFnd80/12251915142D

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IGF-1, ALK

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Free Base

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1116235-97-2

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http://www.selleckchem.com/products/gsk1838705a.html

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208260-29-1

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244218-51-7

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936091-26-8

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http://www.selleckchem.com/products/tg-101348.html

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M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C24H32N6O3

>  <MolWeight> (568)
452.54928

>  <Cat> (568)
S2731

>  <Name> (568)
AZ 3146

>  <Synonyms> (568)
N/A

>  <Target> (568)
Kinesin

>  <Form> (568)
Free Base

>  <CAS> (568)
1124329-14-1

>  <URL> (568)
http://www.selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C15H19N7O3S

>  <MolWeight> (569)
377.42146

>  <Cat> (569)
S2699

>  <Name> (569)
CH5132799

>  <Synonyms> (569)
N/A

>  <Target> (569)
PI3K, mTOR

>  <Form> (569)
Free Base

>  <CAS> (569)
1007207-67-1

>  <URL> (569)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C23H30N8O3S

>  <MolWeight> (570)
498.6011

>  <Cat> (570)
S2696

>  <Name> (570)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (570)
N/A 

>  <Target> (570)
mTOR, PI3K

>  <Form> (570)
Free Base

>  <CAS> (570)
1032754-93-0

>  <URL> (570)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C14H16ClF2N3S

>  <MolWeight> (571)
331.8117464

>  <Cat> (571)
S2695

>  <Name> (571)
Nepicastat hydrochloride

>  <Synonyms> (571)
SYN117

>  <Target> (571)
Hydroxylase

>  <Form> (571)
Hydrochloride

>  <CAS> (571)
170151-24-3

>  <URL> (571)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C20H23BrN2O4

>  <MolWeight> (572)
435.31162

>  <Cat> (572)
S2585

>  <Name> (572)
Brompheniramine hydrogen maleate

>  <Synonyms> (572)
N/A

>  <Target> (572)
Histamine Receptor

>  <Form> (572)
Maleate

>  <CAS> (572)
980-71-2

>  <URL> (572)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C24H26N2O4

>  <MolWeight> (573)
406.47424

>  <Cat> (573)
S1831

>  <Name> (573)
Carvedilol

>  <Synonyms> (573)
Coreg, Dilatrend

>  <Target> (573)
Adrenergic Receptor

>  <Form> (573)
Free Base

>  <CAS> (573)
72956-09-3

>  <URL> (573)
http://www.selleckchem.com/products/carvedilol.html

$$$$

csChFnd80/12251915142D

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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C16H25ClN2O

>  <MolWeight> (574)
296.8355

>  <Cat> (574)
S3189

>  <Name> (574)
Ropinirole HCl

>  <Synonyms> (574)
N/A 

>  <Target> (574)
Dopamine Receptor

>  <Form> (574)
HCl

>  <CAS> (574)
91374-20-8

>  <URL> (574)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C21H21Cl2NO5

>  <MolWeight> (575)
438.30114

>  <Cat> (575)
S2679

>  <Name> (575)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (575)
N/A

>  <Target> (575)
CDK

>  <Form> (575)
Hydrochloride

>  <CAS> (575)
131740-09-5

>  <URL> (575)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (576)
576

>  <Formula> (576)
C22H19BrF2N2O3

>  <MolWeight> (576)
477.2986664

>  <Cat> (576)
S2726

>  <Name> (576)
PH-797804

>  <Synonyms> (576)
N/A

>  <Target> (576)
p38 MAPK

>  <Form> (576)
Free Base

>  <CAS> (576)
586379-66-0

>  <URL> (576)
http://www.selleckchem.com/products/ph-797804.html

$$$$
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csChFnd80/12251915142D

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>  <Formula> (577)
C24H25ClFN5O2

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>  <Target> (577)
EGFR

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Free Base

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1110813-31-4

>  <URL> (577)
http://www.selleckchem.com/products/pf299804.html

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N/A

>  <Target> (578)
GSK-3

>  <Form> (578)
Free Base

>  <CAS> (578)
264218-23-7

>  <URL> (578)
http://www.selleckchem.com/products/sb-415286.html

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>  <Synonyms> (579)
N/A 

>  <Target> (579)
mTOR 

>  <Form> (579)
Free Base

>  <CAS> (579)
1224844-38-5

>  <URL> (579)
http://www.selleckchem.com/products/ink128.html

$$$$
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668270-12-0

>  <URL> (580)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
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>  <CAS> (581)
779353-01-4

>  <URL> (581)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
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MK-5108 (VX-689)

>  <Synonyms> (582)
N/A 

>  <Target> (582)
Aurora Kinase

>  <Form> (582)
Free Base

>  <CAS> (582)
1010085-13-8

>  <URL> (582)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (583)
583

>  <Formula> (583)
C26H29N5O2

>  <MolWeight> (583)
443.54076

>  <Cat> (583)
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>  <Name> (583)
Crenolanib (CP-868596)

>  <Synonyms> (583)
N/A 

>  <Target> (583)
PDGFR

>  <Form> (583)
Free Base

>  <CAS> (583)
670220-88-9

>  <URL> (583)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (584)
584

>  <Formula> (584)
C29H30N6O6

>  <MolWeight> (584)
558.5851

>  <Cat> (584)
S1604

>  <Name> (584)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (584)
Olmetec 

>  <Target> (584)
RAAS

>  <Form> (584)
Free Base

>  <CAS> (584)
144689-63-4

>  <URL> (584)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (585)
585

>  <Formula> (585)
C20H22ClN3O2

>  <MolWeight> (585)
371.86058

>  <Cat> (585)
S2627

>  <Name> (585)
Tubastatin A hydrochloride

>  <Synonyms> (585)
N/A

>  <Target> (585)
HDAC

>  <Form> (585)
Hydrochloride

>  <CAS> (585)
1310693-92-5

>  <URL> (585)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C16H14ClN3O2

>  <MolWeight> (586)
315.75426

>  <Cat> (586)
S2728

>  <Name> (586)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (586)
Tyrphostin AG-1478

>  <Target> (586)
EGFR

>  <Form> (586)
Free Base

>  <CAS> (586)
153436-53-4

>  <URL> (586)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (587)
587

>  <Formula> (587)
C22H27N5O4

>  <MolWeight> (587)
425.48088

>  <Cat> (587)
S2743

>  <Name> (587)
PF-04691502

>  <Synonyms> (587)
N/A

>  <Target> (587)
mTOR, PI3K, Akt

>  <Form> (587)
Free Base

>  <CAS> (587)
1013101-36-4 

>  <URL> (587)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (588)
588

>  <Formula> (588)
C28H32ClN3O6

>  <MolWeight> (588)
542.02318

>  <Cat> (588)
S2017

>  <Name> (588)
Benidipine hydrochloride

>  <Synonyms> (588)
N/A

>  <Target> (588)
calcium channel

>  <Form> (588)
Hydrochloride

>  <CAS> (588)
91599-74-5

>  <URL> (588)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
RS-127445.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (589)
589

>  <Formula> (589)
C17H16FN3

>  <MolWeight> (589)
281.3274432

>  <Cat> (589)
S2698

>  <Name> (589)
RS-127445

>  <Synonyms> (589)
N/A

>  <Target> (589)
5-HT Receptor

>  <Form> (589)
Free Base

>  <CAS> (589)
199864-87-3

>  <URL> (589)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/12251915142D

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    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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    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 22  5  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C23H23NO5S

>  <MolWeight> (590)
425.49742

>  <Cat> (590)
S2024

>  <Name> (590)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (590)
N/A 

>  <Target> (590)
Histamine Receptor

>  <Form> (590)
Fumarate 

>  <CAS> (590)
34580-14-8

>  <URL> (590)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/12251915142D

 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
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    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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   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
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 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
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 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> (591)
591

>  <Formula> (591)
C26H33NO6

>  <MolWeight> (591)
455.54332

>  <Cat> (591)
S1994

>  <Name> (591)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (591)
Lacipil, Motens

>  <Target> (591)
Calcium Channel 

>  <Form> (591)
Free Base

>  <CAS> (591)
103890-78-4

>  <URL> (591)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/12251915142D

 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
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    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
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (592)
592

>  <Formula> (592)
C17H19N3

>  <MolWeight> (592)
265.35286

>  <Cat> (592)
S2016

>  <Name> (592)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (592)
N/A 

>  <Target> (592)
5-HT Receptor

>  <Form> (592)
Free Base

>  <CAS> (592)
85650-52-8 

>  <URL> (592)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/12251915142D

 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
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 10 11  1  0  0  0  0
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 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> (593)
593

>  <Formula> (593)
C15H25ClN2O2

>  <MolWeight> (593)
300.8242

>  <Cat> (593)
S2573

>  <Name> (593)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (593)
N/A 

>  <Target> (593)
Calcium Channel

>  <Form> (593)
Hydrochloride 

>  <CAS> (593)
136-47-0

>  <URL> (593)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/12251915142D

 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
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    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C20H30ClN5O3

>  <MolWeight> (594)
423.9369

>  <Cat> (594)
S2025

>  <Name> (594)
Urapidil hydrochloride

>  <Synonyms> (594)
N/A

>  <Target> (594)
5-HT Receptor

>  <Form> (594)
Hydrochloride

>  <CAS> (594)
64887-14-5

>  <URL> (594)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Albendazole oxide.cdx
csChFnd80/12251915142D

 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> (595)
595

>  <Formula> (595)
C12H15N3O3S

>  <MolWeight> (595)
281.3308

>  <Cat> (595)
S1836

>  <Name> (595)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (595)
N/A 

>  <Target> (595)
Microtubule Associated

>  <Form> (595)
Free Base

>  <CAS> (595)
54029-12-8

>  <URL> (595)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Bifonazole.cdx
csChFnd80/12251915142D

 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> (596)
596

>  <Formula> (596)
C22H18N2

>  <MolWeight> (596)
310.39172

>  <Cat> (596)
S1854

>  <Name> (596)
Bifonazole

>  <Synonyms> (596)
N/A

>  <Target> (596)
Antifection

>  <Form> (596)
Free Base

>  <CAS> (596)
60628-96-8

>  <URL> (596)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/12251915142D

 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> (597)
597

>  <Formula> (597)
C18H23N3O4S

>  <MolWeight> (597)
377.45792

>  <Cat> (597)
S2038

>  <Name> (597)
Phentolamine Mesylate 

>  <Synonyms> (597)
Regitine

>  <Target> (597)
adrenergic receptor

>  <Form> (597)
Mesylate 

>  <CAS> (597)
65-28-1

>  <URL> (597)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/12251915142D

 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> (598)
598

>  <Formula> (598)
C18H28N2O7

>  <MolWeight> (598)
384.42412

>  <Cat> (598)
S1657

>  <Name> (598)
Enalaprilat dihydrate

>  <Synonyms> (598)
N/A

>  <Target> (598)
RAAS

>  <Form> (598)
Dihydrate

>  <CAS> (598)
84680-54-6 

>  <URL> (598)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Acemetacin.cdx
csChFnd80/12251915142D

 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
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    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
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 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
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 14 15  1  0  0  0  0
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 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 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> (599)
599

>  <Formula> (599)
C21H18ClNO6

>  <MolWeight> (599)
415.82372

>  <Cat> (599)
S2602

>  <Name> (599)
Acemetacin (Emflex)

>  <Synonyms> (599)
N/A 

>  <Target> (599)
COX

>  <Form> (599)
Free Base

>  <CAS> (599)
53164-05-9

>  <URL> (599)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/12251915142D

 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
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    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  3  9  1  0  0  0  0
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  7 11  1  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> (600)
600

>  <Formula> (600)
C17H26ClNO4

>  <MolWeight> (600)
343.84564

>  <Cat> (600)
S2607

>  <Name> (600)
Buflomedil HCl

>  <Synonyms> (600)
N/A

>  <Target> (600)
Adrenergic Receptor

>  <Form> (600)
Hydrochloride

>  <CAS> (600)
35543-24-9

>  <URL> (600)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Lonidamine.cdx
csChFnd80/12251915142D

 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
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 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> (601)
601

>  <Formula> (601)
C15H10Cl2N2O2

>  <MolWeight> (601)
321.1581

>  <Cat> (601)
S2610

>  <Name> (601)
Lonidamine

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <CAS> (601)
50264-69-2

>  <URL> (601)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Tolfenamic acid.cdx
csChFnd80/12251915142D

 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
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  3  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 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> (602)
602

>  <Formula> (602)
C14H12ClNO2

>  <MolWeight> (602)
261.70358

>  <Cat> (602)
S1959

>  <Name> (602)
Tolfenamic acid

>  <Synonyms> (602)
N/A

>  <Target> (602)
COX

>  <Form> (602)
Free Base

>  <CAS> (602)
13710-19-5

>  <URL> (602)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/12251915142D

 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
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   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
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  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 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
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 26  4  1  0  0  0  0
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 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> (603)
603

>  <Formula> (603)
C26H25ClN2O3

>  <MolWeight> (603)
448.9413

>  <Cat> (603)
S2593

>  <Name> (603)
Tolvaptan (OPC-41061)

>  <Synonyms> (603)
Samsca 

>  <Target> (603)
Estrogen/progestogen Receptor

>  <Form> (603)
Free Base

>  <CAS> (603)
150683-30-0

>  <URL> (603)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/12251915142D

 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
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    0.9006    2.5579    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
  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
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (604)
604

>  <Formula> (604)
C10H13N5O4

>  <MolWeight> (604)
267.24132

>  <Cat> (604)
S2579

>  <Name> (604)
Zidovudine (Retrovir)

>  <Synonyms> (604)
azidothymidine

>  <Target> (604)
Reverse Transcriptase

>  <Form> (604)
Free Base

>  <CAS> (604)
30516-87-1

>  <URL> (604)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Gliclazide.cdx
csChFnd80/12251915142D

 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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M  END
>  <Mol_ID> (605)
605

>  <Formula> (605)
C15H21N3O3S

>  <MolWeight> (605)
323.41054

>  <Cat> (605)
S2601

>  <Name> (605)
Gliclazide (Diamicron)

>  <Synonyms> (605)
N/A 

>  <Target> (605)
Potassium Channel

>  <Form> (605)
Free Base

>  <CAS> (605)
21187-98-4

>  <URL> (605)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (606)
606

>  <Formula> (606)
C25H31ClN2O5

>  <MolWeight> (606)
474.97704

>  <Cat> (606)
S2581

>  <Name> (606)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (606)
N/A 

>  <Target> (606)
RAAS

>  <Form> (606)
Hydrochloride

>  <CAS> (606)
82586-55-8

>  <URL> (606)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Atracurium besylate.cdx
csChFnd80/12251915142D

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 74 77  2  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 78  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 84 87  2  0  0  0  0
M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C65H82N2O18S2

>  <MolWeight> (607)
1243.47918

>  <Cat> (607)
S1832

>  <Name> (607)
Atracurium besylate

>  <Synonyms> (607)
N/A

>  <Target> (607)
AChR

>  <Form> (607)
Dibesylate

>  <CAS> (607)
64228-81-5

>  <URL> (607)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/12251915142D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   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    1.2124    0.0000 C   0  0  1  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
    1.4000    3.6373    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
    3.5000    0.0000    0.0000 S   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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C9H15NO3S

>  <MolWeight> (608)
217.2853

>  <Cat> (608)
S2051

>  <Name> (608)
Captopril (Capoten)

>  <Synonyms> (608)
N/A 

>  <Target> (608)
RAAS

>  <Form> (608)
Free Base

>  <CAS> (608)
62571-86-2

>  <URL> (608)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/12251915142D

 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
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    2.4743    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  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  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  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C21H22ClN

>  <MolWeight> (609)
323.85908

>  <Cat> (609)
S2044

>  <Name> (609)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (609)
N/A 

>  <Target> (609)
Histamine Receptor

>  <Form> (609)
Hydrochloride

>  <CAS> (609)
969-33-5 

>  <URL> (609)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/12251915142D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  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
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    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  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  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
  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
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 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> (610)
610

>  <Formula> (610)
C24H29ClO4

>  <MolWeight> (610)
416.93766

>  <Cat> (610)
S2042

>  <Name> (610)
Cyproterone acetate

>  <Synonyms> (610)
N/A

>  <Target> (610)
Androgen Receptor/P450

>  <Form> (610)
Free Base

>  <CAS> (610)
427-51-0

>  <URL> (610)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Gimeracil.cdx
csChFnd80/12251915142D

  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
    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
    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C5H4ClNO2

>  <MolWeight> (611)
145.54376

>  <Cat> (611)
S2055

>  <Name> (611)
Gimeracil

>  <Synonyms> (611)
N/A

>  <Target> (611)
Dehydrogenase

>  <Form> (611)
Free Base

>  <CAS> (611)
103766-25-2

>  <URL> (611)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/12251915142D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C12H22ClN

>  <MolWeight> (612)
215.76278

>  <Cat> (612)
S2043

>  <Name> (612)
Memantine hydrochloride (Namenda)

>  <Synonyms> (612)
N/A 

>  <Target> (612)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (612)
Hydrochloride

>  <CAS> (612)
41100-52-1

>  <URL> (612)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Metoprolol tartrate.cdx
csChFnd80/12251915142D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  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
 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
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C34H56N2O12

>  <MolWeight> (613)
684.81464

>  <Cat> (613)
S1856

>  <Name> (613)
Metoprolol tartrate

>  <Synonyms> (613)
N/A

>  <Target> (613)
Adrenergic Receptor

>  <Form> (613)
Tartrate

>  <CAS> (613)
392-17-7

>  <URL> (613)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/12251915142D

 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
    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
    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
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (614)
614

>  <Formula> (614)
C13H12N2O5S

>  <MolWeight> (614)
308.30978

>  <Cat> (614)
S2040

>  <Name> (614)
Nimesulide

>  <Synonyms> (614)
N/A

>  <Target> (614)
COX

>  <Form> (614)
Free Base

>  <CAS> (614)
51803-78-2

>  <URL> (614)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/12251915142D

 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
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (615)
615

>  <Formula> (615)
C24H31NO8

>  <MolWeight> (615)
461.50484

>  <Cat> (615)
S2054

>  <Name> (615)
Orphenadrine citrate (Norflex)

>  <Synonyms> (615)
N/A 

>  <Target> (615)
AChR

>  <Form> (615)
Citrate

>  <CAS> (615)
4682-36-4

>  <URL> (615)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/12251915142D

 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
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  3  1  0  0  0  0
  3  4  2  0  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
  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> (616)
616

>  <Formula> (616)
C19H21ClN2O3S

>  <MolWeight> (616)
392.89964

>  <Cat> (616)
S2046

>  <Name> (616)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (616)
N/A 

>  <Target> (616)
P450 (e.g. CYP17)

>  <Form> (616)
Hydrochloride

>  <CAS> (616)
112529-15-4

>  <URL> (616)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
AMG 458.cdx
csChFnd80/12251915142D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787    2.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9733    2.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3055    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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>  <Mol_ID> (617)
617

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>  <Target> (617)
c-Met

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Free Base

>  <CAS> (617)
913376-83-7 

>  <URL> (617)
http://www.selleckchem.com/products/amg458.html

$$$$
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>  <Mol_ID> (618)
618

>  <Formula> (618)
C30H25F10NO3

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>  <Cat> (618)
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>  <Synonyms> (618)
N/A 

>  <Target> (618)
CETP

>  <Form> (618)
Free Base

>  <CAS> (618)
875446-37-0

>  <URL> (618)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (619)
619

>  <Formula> (619)
C29H27N7O4S

>  <MolWeight> (619)
569.63418

>  <Cat> (619)
S2752

>  <Name> (619)
HER2 Inhibitor 1

>  <Synonyms> (619)
N/A

>  <Target> (619)
HER2, EGFR

>  <Form> (619)
Free Base

>  <CAS> (619)
937265-83-3

>  <URL> (619)
http://www.selleckchem.com/products/arry-380.html

$$$$
PHA-848125.cdx
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HSP

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Free Base

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888216-25-9

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http://www.selleckchem.com/products/ganetespib-sta-9090.html

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TGF-beta/Smad

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452342-67-5

>  <URL> (625)
http://www.selleckchem.com/products/gw788388.html

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>  <URL> (627)
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M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C32H29F3N6O6

>  <MolWeight> (628)
650.6044696

>  <Cat> (628)
S2749

>  <Name> (628)
NVP-BGT226

>  <Synonyms> (628)
N/A 

>  <Target> (628)
PI3K, mTOR

>  <Form> (628)
Maleate

>  <CAS> (628)
1245537-68-1

>  <URL> (628)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C25H21N7O3

>  <MolWeight> (629)
467.47934

>  <Cat> (629)
S1219

>  <Name> (629)
YM201636

>  <Synonyms> (629)
N/A

>  <Target> (629)
PI3K 

>  <Form> (629)
Free Base

>  <CAS> (629)
371942-69-7

>  <URL> (629)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C14H13BrN2O

>  <MolWeight> (630)
305.16982

>  <Cat> (630)
S1234

>  <Name> (630)
AG-1024 

>  <Synonyms> (630)
N/A 

>  <Target> (630)
IGF-1R

>  <Form> (630)
Free Base

>  <CAS> (630)
65678-07-1

>  <URL> (630)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/12251915142D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C25H30ClI2NO3

>  <MolWeight> (631)
681.77254

>  <Cat> (631)
S1979

>  <Name> (631)
Amiodarone HCl

>  <Synonyms> (631)
N/A

>  <Target> (631)
Potassium Channel

>  <Form> (631)
Hydrochloride

>  <CAS> (631)
19774-82-4

>  <URL> (631)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C18H24FN3O6S

>  <MolWeight> (632)
429.4630632

>  <Cat> (632)
S1855

>  <Name> (632)
Pefloxacin mesylate

>  <Synonyms> (632)
N/A

>  <Target> (632)
Antifection

>  <Form> (632)
Mesylate

>  <CAS> (632)
70458-95-6

>  <URL> (632)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/12251915142D

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633

>  <Formula> (633)
C30H42N2O9

>  <MolWeight> (633)
574.66248

>  <Cat> (633)
S2685

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KW-2478

>  <Synonyms> (633)
N/A

>  <Target> (633)
HSP

>  <Form> (633)
Free Base

>  <CAS> (633)
819812-04-9

>  <URL> (633)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (634)
634

>  <Formula> (634)
C6H7N5

>  <MolWeight> (634)
149.15328

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S2767

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3-Methyladenine (3-MA)

>  <Synonyms> (634)
3-MA

>  <Target> (634)
PI3K

>  <Form> (634)
Free Base

>  <CAS> (634)
5142-23-4

>  <URL> (634)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (635)
635

>  <Formula> (635)
C23H19N3O2

>  <MolWeight> (635)
369.41586

>  <Cat> (635)
S2753

>  <Name> (635)
ARQ 197 (Tivantinib)

>  <Synonyms> (635)
N/A 

>  <Target> (635)
c-Met

>  <Form> (635)
Free Base

>  <CAS> (635)
905854-02-6

>  <URL> (635)
http://www.selleckchem.com/products/arq-197.html

$$$$
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702675-74-9

>  <URL> (636)
http://www.selleckchem.com/products/bx-795.html

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>  <Target> (637)
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>  <Form> (637)
Free Base

>  <CAS> (637)
702674-56-4

>  <URL> (637)
http://www.selleckchem.com/products/bx-912.html

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Free Base

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847499-27-8

>  <URL> (638)
http://www.selleckchem.com/products/cep-18770.html

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NVP-BVU972

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c-Met

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1185763-69-2

>  <URL> (639)
http://www.selleckchem.com/products/nvp-bvu972.html

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>  <URL> (640)
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>  <Mol_ID> (645)
645

>  <Formula> (645)
C23H24N8O4S

>  <MolWeight> (645)
508.55286

>  <Cat> (645)
S2759

>  <Name> (645)
CUDC-907

>  <Synonyms> (645)
N/A

>  <Target> (645)
HDAC, PI3K

>  <Form> (645)
Free Base

>  <CAS> (645)
1339928-25-4

>  <URL> (645)
http://www.selleckchem.com/products/cudc-907.html

$$$$

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M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C27H33FN6O7

>  <MolWeight> (646)
572.5853232

>  <Cat> (646)
S2769

>  <Name> (646)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (646)
CHIR-258 Dilactic acid 

>  <Target> (646)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (646)
Dilactic Acid 

>  <CAS> (646)
852433-84-2

>  <URL> (646)
http://www.selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (647)
647

>  <Formula> (647)
C31H26ClFN4O5S

>  <MolWeight> (647)
621.0783432

>  <Cat> (647)
S2185

>  <Name> (647)
AST-1306

>  <Synonyms> (647)
N/A

>  <Target> (647)
EGFR

>  <Form> (647)
Mesylate

>  <CAS> (647)
1050500-29-2

>  <URL> (647)
http://www.selleckchem.com/products/ast-1306.html

$$$$
BMS265246.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (648)
648

>  <Formula> (648)
C18H17F2N3O2

>  <MolWeight> (648)
345.3432864

>  <Cat> (648)
S2014

>  <Name> (648)
BMS-265246

>  <Synonyms> (648)
 N/A  

>  <Target> (648)
CDK

>  <Form> (648)
Free Base

>  <CAS> (648)
582315-72-8

>  <URL> (648)
http://www.selleckchem.com/products/bms-265246.html

$$$$
MK-2048.cdx
csChFnd80/12251915142D

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Integrase

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Free Base

>  <CAS> (649)
869901-69-9

>  <URL> (649)
http://www.selleckchem.com/products/mk-2048.html

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csChFnd80/12251915142D

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>  <Name> (650)
SB-505124

>  <Synonyms> (650)
N/A 

>  <Target> (650)
TGF-beta/Smad 

>  <Form> (650)
Free Base

>  <CAS> (650)
694433-59-5

>  <URL> (650)
http://www.selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/12251915142D

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MK-2461

>  <Synonyms> (651)
N/A 

>  <Target> (651)
c-Met, FGFR, PDGFR

>  <Form> (651)
Free Base

>  <CAS> (651)
917879-39-1

>  <URL> (651)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/12251915142D

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652

>  <Formula> (652)
C14H11N3O3S

>  <MolWeight> (652)
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>  <Cat> (652)
S2775

>  <Name> (652)
Nocodazole

>  <Synonyms> (652)
N/A 

>  <Target> (652)
Microtubule Associated

>  <Form> (652)
Free Base

>  <CAS> (652)
31430-18-9

>  <URL> (652)
http://www.selleckchem.com/products/nocodazole.html

$$$$
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M  END
>  <Mol_ID> (658)
658

>  <Formula> (658)
C26H25ClF3N5O3

>  <MolWeight> (658)
547.9566096

>  <Cat> (658)
S2784

>  <Name> (658)
TAK-285

>  <Synonyms> (658)
N/A

>  <Target> (658)
EGFR, HER2

>  <Form> (658)
Free Base

>  <CAS> (658)
871026-44-7

>  <URL> (658)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C19H16ClNO4

>  <MolWeight> (659)
357.78764

>  <Cat> (659)
S2785

>  <Name> (659)
A-803467

>  <Synonyms> (659)
N/A 

>  <Target> (659)
Sodium Channel 

>  <Form> (659)
Free Base

>  <CAS> (659)
944261-79-4

>  <URL> (659)
http://www.selleckchem.com/products/a-803467.html

$$$$
CP-690550.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (660)
660

>  <Formula> (660)
C16H20N6O

>  <MolWeight> (660)
312.3696

>  <Cat> (660)
S2789

>  <Name> (660)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (660)
Tasocitinib 

>  <Target> (660)
JAK

>  <Form> (660)
Free Base

>  <CAS> (660)
477600-75-2

>  <URL> (660)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C20H24N4O4

>  <MolWeight> (661)
384.42896

>  <Cat> (661)
S2790

>  <Name> (661)
Istradefylline (KW-6002)

>  <Synonyms> (661)
N/A

>  <Target> (661)
Adenosine Receptor

>  <Form> (661)
Free Base

>  <CAS> (661)
155270-99-8

>  <URL> (661)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/12251915142D

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Microtubule Associated

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Free Base

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183133-96-2

>  <URL> (665)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

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Bufexamac.cdx
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HDAC 

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Free Base

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2438-72-4

>  <URL> (666)
http://www.selleckchem.com/products/bufexamac.html

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Lamotrigine.cdx
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N/A 

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Sodium Channel 

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Free Base

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84057-84-1

>  <URL> (667)
http://www.selleckchem.com/products/lamotrigine.html

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PMSF.cdx
csChFnd80/12251915142D

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N/A 

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Serine Protease,Cysteine Protease

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Free Base

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329-98-6

>  <URL> (668)
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Piceatannol.cdx
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Piceatannol

>  <Synonyms> (669)
N/A 

>  <Target> (669)
Others

>  <Form> (669)
Free Base

>  <CAS> (669)
10083-24-6

>  <URL> (669)
http://www.selleckchem.com/products/piceatannol.html

$$$$
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PKC 

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425637-18-9

>  <URL> (670)
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 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
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 31 34  1  0  0  0  0
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  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C27H31Br2ClN4O2

>  <MolWeight> (671)
638.82164

>  <Cat> (671)
S2797

>  <Name> (671)
Lonafarnib (SCH66336)

>  <Synonyms> (671)
N/A 

>  <Target> (671)
Transferase

>  <Form> (671)
Free Base

>  <CAS> (671)
193275-84-2

>  <URL> (671)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/12251915142D

 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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 21 30  1  0  0  0  0
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  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C26H22N2O2

>  <MolWeight> (672)
394.46508

>  <Cat> (672)
S2804

>  <Name> (672)
Sirtinol

>  <Synonyms> (672)
N/A 

>  <Target> (672)
Sirtuin 

>  <Form> (672)
Free Base

>  <CAS> (672)
410536-97-9

>  <URL> (672)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/12251915142D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  1  1  0  0  0  0
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 25 21  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C26H32N2O

>  <MolWeight> (673)
388.54508

>  <Cat> (673)
S2803

>  <Name> (673)
Galeterone (TOK-001)

>  <Synonyms> (673)
VN124-1 

>  <Target> (673)
Androgen Receptor, P450

>  <Form> (673)
Free Base

>  <CAS> (673)
851983-85-2

>  <URL> (673)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2234    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C13H16N2O2

>  <MolWeight> (674)
232.27834

>  <Cat> (674)
S1672

>  <Name> (674)
Aminoglutethimide (Cytadren)

>  <Synonyms> (674)
N/A

>  <Target> (674)
Aromatase

>  <Form> (674)
Free Base

>  <CAS> (674)
125-84-8

>  <URL> (674)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/12251915142D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (675)
675

>  <Formula> (675)
C41H42N4O8

>  <MolWeight> (675)
718.79418

>  <Cat> (675)
S1786

>  <Name> (675)
Verteporfin (Visudyne)

>  <Synonyms> (675)
Visudyne

>  <Target> (675)
5-alpha Reductase 

>  <Form> (675)
Free Base

>  <CAS> (675)
129497-78-5

>  <URL> (675)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C38H54N6O11S

>  <MolWeight> (676)
802.93396

>  <Cat> (676)
S1457

>  <Name> (676)
Atazanavir sulfate

>  <Synonyms> (676)
BMS-232632-05, Reyataz 

>  <Target> (676)
HIV Protease

>  <Form> (676)
Sulfate

>  <CAS> (676)
229975-97-7

>  <URL> (676)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/12251915142D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C26H33N5O3

>  <MolWeight> (677)
463.57192

>  <Cat> (677)
S2801

>  <Name> (677)
AZD4547

>  <Synonyms> (677)
N/A 

>  <Target> (677)
FGFR

>  <Form> (677)
Free Base

>  <CAS> (677)
1035270-39-3

>  <URL> (677)
http://www.selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/12251915142D

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1195765-45-7

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148741-30-4

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Alpelisib (BYL719)

>  <Synonyms> (682)
N/A 

>  <Target> (682)
PI3K

>  <Form> (682)
Free Base

>  <CAS> (682)
1217486-61-7

>  <URL> (682)
http://www.selleckchem.com/products/byl719.html

$$$$
vildagliptin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C17H25N3O2

>  <MolWeight> (683)
303.3993

>  <Cat> (683)
S3033

>  <Name> (683)
Vildagliptin (LAF-237)

>  <Synonyms> (683)
Galvus 

>  <Target> (683)
DPP-4

>  <Form> (683)
Free Base

>  <CAS> (683)
274901-16-5

>  <URL> (683)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CEP33779.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (684)
684

>  <Formula> (684)
C24H26N6O2S

>  <MolWeight> (684)
462.56724

>  <Cat> (684)
S2806

>  <Name> (684)
CEP33779

>  <Synonyms> (684)
N/A

>  <Target> (684)
JAK

>  <Form> (684)
Free Base

>  <CAS> (684)
1257704-57-6

>  <URL> (684)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/12251915142D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C15H15N3O2

>  <MolWeight> (685)
269.2985

>  <Cat> (685)
S2818

>  <Name> (685)
CI994 (Tacedinaline)

>  <Synonyms> (685)
PD-123654 

>  <Target> (685)
HDAC

>  <Form> (685)
Free Base

>  <CAS> (685)
112522-64-2

>  <URL> (685)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C23H35NaO7

>  <MolWeight> (686)
446.50957

>  <Cat> (686)
S3036

>  <Name> (686)
Pravastatin sodium

>  <Synonyms> (686)
Selektine 

>  <Target> (686)
HMG-CoA Reductase

>  <Form> (686)
Free Base

>  <CAS> (686)
81131-70-6

>  <URL> (686)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/12251915142D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C27H30ClNO10

>  <MolWeight> (687)
563.9808

>  <Cat> (687)
S3035

>  <Name> (687)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (687)
N/A 

>  <Target> (687)
Telomerase

>  <Form> (687)
Hydrochloride

>  <CAS> (687)
23541-50-6

>  <URL> (687)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C23H25ClN6O3

>  <MolWeight> (688)
468.936

>  <Cat> (688)
S2820

>  <Name> (688)
NVP-TAE226

>  <Synonyms> (688)
N/A 

>  <Target> (688)
FAK

>  <Form> (688)
Free Base

>  <CAS> (688)
761437-28-9

>  <URL> (688)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
JNJ1661010.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C19H19N5OS

>  <MolWeight> (689)
365.45206

>  <Cat> (689)
S2828

>  <Name> (689)
JNJ 1661010

>  <Synonyms> (689)
N/A 

>  <Target> (689)
FAAH

>  <Form> (689)
Free Base

>  <CAS> (689)
681136-29-8

>  <URL> (689)
http://www.selleckchem.com/products/jnj-1661010.html

$$$$
ML133 HCL.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C19H20ClNO

>  <MolWeight> (690)
313.8212

>  <Cat> (690)
S2825

>  <Name> (690)
ML133 HCL

>  <Synonyms> (690)
N/A 

>  <Target> (690)
Potassium Channel

>  <Form> (690)
Hydrochloride

>  <CAS> (690)
1222781-70-5

>  <URL> (690)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/12251915142D

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 10  5  1  0  0  0  0
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>  <Mol_ID> (691)
691

>  <Formula> (691)
C24H27N5O2

>  <MolWeight> (691)
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>  <Cat> (691)
S1536

>  <Name> (691)
CP 673451

>  <Synonyms> (691)
CP673451 

>  <Target> (691)
Others

>  <Form> (691)
Free Base

>  <CAS> (691)
343787-29-1

>  <URL> (691)
http://www.selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/12251915142D

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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C15H14F2N4S

>  <MolWeight> (692)
320.3602664

>  <Cat> (692)
S1528

>  <Name> (692)
LY2811376

>  <Synonyms> (692)
LY 2811376 

>  <Target> (692)
5-alpha Reductase

>  <Form> (692)
Free Base

>  <CAS> (692)
1194044-20-6

>  <URL> (692)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (693)
693

>  <Formula> (693)
C13H10N2O4

>  <MolWeight> (693)
258.2295

>  <Cat> (693)
S1193

>  <Name> (693)
Thalidomide

>  <Synonyms> (693)
Thalomid 

>  <Target> (693)
E3 Ligase ,TNF-alpha

>  <Form> (693)
Free Base

>  <CAS> (693)
50-35-1

>  <URL> (693)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/12251915142D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C23H36N2O2

>  <MolWeight> (694)
372.54414

>  <Cat> (694)
S1197

>  <Name> (694)
Finasteride

>  <Synonyms> (694)
N/A 

>  <Target> (694)
5-alpha Reductase

>  <Form> (694)
Free Base

>  <CAS> (694)
98319-26-7

>  <URL> (694)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C22H35NO8

>  <MolWeight> (695)
441.5152

>  <Cat> (695)
S1206

>  <Name> (695)
Bisoprolol fumarate

>  <Synonyms> (695)
EMD33512

>  <Target> (695)
Adrenergic Receptor

>  <Form> (695)
fumarate

>  <CAS> (695)
104344-23-2

>  <URL> (695)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Entecavir hydrate.cdx
csChFnd80/12251915142D

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    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C12H17N5O4

>  <MolWeight> (696)
295.29448

>  <Cat> (696)
S1252

>  <Name> (696)
Entecavir hydrate

>  <Synonyms> (696)
Baraclude 

>  <Target> (696)
Reverse Transcriptase

>  <Form> (696)
Hydrate

>  <CAS> (696)
209216-23-9

>  <URL> (696)
http://www.selleckchem.com/products/Entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/12251915142D

 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> (697)
697

>  <Formula> (697)
C10H8F2N4O

>  <MolWeight> (697)
238.1935264

>  <Cat> (697)
S1256

>  <Name> (697)
Rufinamide (Banzel)

>  <Synonyms> (697)
Banzel 

>  <Target> (697)
Sodium Channel

>  <Form> (697)
Free Base

>  <CAS> (697)
106308-44-5

>  <URL> (697)
http://www.selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/12251915142D

 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> (698)
698

>  <Formula> (698)
C25H43NO18

>  <MolWeight> (698)
645.60482

>  <Cat> (698)
S1271

>  <Name> (698)
Acarbose

>  <Synonyms> (698)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (698)
Others

>  <Form> (698)
Free Base

>  <CAS> (698)
56180-94-0

>  <URL> (698)
http://www.selleckchem.com/products/Acarbose.html

$$$$

csChFnd80/12251915142D

 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> (699)
699

>  <Formula> (699)
C19H24BrNO5S2

>  <MolWeight> (699)
490.43156

>  <Cat> (699)
S2547

>  <Name> (699)
Tiotropium Bromide hydrate

>  <Synonyms> (699)
N/A 

>  <Target> (699)
AChR

>  <Form> (699)
quaternary-N bromide salt&hydr

>  <CAS> (699)
139404-48-1

>  <URL> (699)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/12251915142D

 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> (700)
700

>  <Formula> (700)
C7H4O3S

>  <MolWeight> (700)
168.16986

>  <Cat> (700)
S2603

>  <Name> (700)
Tioxolone

>  <Synonyms> (700)
N/A 

>  <Target> (700)
Carbonic Anhydrase

>  <Form> (700)
Free Base

>  <CAS> (700)
4991-65-5

>  <URL> (700)
http://www.selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/12251915142D

 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> (701)
701

>  <Formula> (701)
C12H11N3O

>  <MolWeight> (701)
213.23524

>  <Cat> (701)
S2742

>  <Name> (701)
PHA-767491

>  <Synonyms> (701)
N/A 

>  <Target> (701)
CDK

>  <Form> (701)
Free Base

>  <CAS> (701)
845714-00-3

>  <URL> (701)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/12251915142D

 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
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    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (702)
702

>  <Formula> (702)
C18H30ClNO3

>  <MolWeight> (702)
343.8887

>  <Cat> (702)
S1827

>  <Name> (702)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (702)
Lokren ,Kerlone 

>  <Target> (702)
Adrenergic Receptor

>  <Form> (702)
Hydrochloride

>  <CAS> (702)
63659-19-8

>  <URL> (702)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/12251915142D

 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> (703)
703

>  <Formula> (703)
C7H6NaO3

>  <MolWeight> (703)
161.11051

>  <Cat> (703)
S3137

>  <Name> (703)
Sodium salicylate

>  <Synonyms> (703)
N/A 

>  <Target> (703)
NF-¦ÊB

>  <Form> (703)
sodium salt

>  <CAS> (703)
54-21-7

>  <URL> (703)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/12251915142D

 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
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    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> (704)
704

>  <Formula> (704)
C12H10FN3O2S

>  <MolWeight> (704)
279.2901032

>  <Cat> (704)
S2824

>  <Name> (704)
TPCA-1

>  <Synonyms> (704)
N/A 

>  <Target> (704)
IKK

>  <Form> (704)
Free Base

>  <CAS> (704)
507475-17-4

>  <URL> (704)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Entacapone.cdx
csChFnd80/12251915142D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    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
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C14H15N3O5

>  <MolWeight> (705)
305.286

>  <Cat> (705)
S3147

>  <Name> (705)
Entacapone

>  <Synonyms> (705)
N/A 

>  <Target> (705)
Histone Methyltransferase

>  <Form> (705)
Free Base

>  <CAS> (705)
130929-57-6

>  <URL> (705)
http://www.selleckchem.com/products/entacapone.html

$$$$
Gliquidone.cdx
csChFnd80/12251915142D

 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
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    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
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    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C27H33N3O6S

>  <MolWeight> (706)
527.63242

>  <Cat> (706)
S3151

>  <Name> (706)
Gliquidone

>  <Synonyms> (706)
Glurenorm 

>  <Target> (706)
Potassium Channel

>  <Form> (706)
Free Base

>  <CAS> (706)
33342-05-1

>  <URL> (706)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Benztropine mesylate.cdx
csChFnd80/12251915142D

 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> (707)
707

>  <Formula> (707)
C22H29NO4S

>  <MolWeight> (707)
403.53496

>  <Cat> (707)
S3163

>  <Name> (707)
Benztropine mesylate

>  <Synonyms> (707)
N/A 

>  <Target> (707)
Histamine Receptor

>  <Form> (707)
Mesylate

>  <CAS> (707)
132-17-2

>  <URL> (707)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/12251915142D

 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> (708)
708

>  <Formula> (708)
C8H14Cl2N2

>  <MolWeight> (708)
209.11616

>  <Cat> (708)
S3176

>  <Name> (708)
Betahistine 2HCl

>  <Synonyms> (708)
N/A 

>  <Target> (708)
Histamine Receptor

>  <Form> (708)
2HCl

>  <CAS> (708)
5579-84-0

>  <URL> (708)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/12251915142D

 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> (709)
709

>  <Formula> (709)
C12H21N3O5S3

>  <MolWeight> (709)
383.50724

>  <Cat> (709)
S3178

>  <Name> (709)
Brinzolamide

>  <Synonyms> (709)
Azopt 

>  <Target> (709)
Carbonic Anhydrase

>  <Form> (709)
Free Base

>  <CAS> (709)
138890-62-7

>  <URL> (709)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/12251915142D

 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> (710)
710

>  <Formula> (710)
C14H12FNO3

>  <MolWeight> (710)
261.2483832

>  <Cat> (710)
S3181

>  <Name> (710)
Flumequine

>  <Synonyms> (710)
N/A 

>  <Target> (710)
Topoisomerase

>  <Form> (710)
Free Base

>  <CAS> (710)
42835-25-6

>  <URL> (710)
http://www.selleckchem.com/products/flumequine.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/12251915142D

 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
  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  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
 22 27  1  0  0  0  0
 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> (711)
711

>  <Formula> (711)
C21H26Cl2F3N3S

>  <MolWeight> (711)
480.4174496

>  <Cat> (711)
S3201

>  <Name> (711)
Trifluoperazine 2HCl

>  <Synonyms> (711)
 N/A 

>  <Target> (711)
Dopamine Receptor

>  <Form> (711)
Dihydrochlorid

>  <CAS> (711)
440-17-5

>  <URL> (711)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/12251915142D

 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
    3.3071    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    2.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0457    4.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    2.8784    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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  3  9  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C15H24ClNO

>  <MolWeight> (712)
269.81016

>  <Cat> (712)
S3204

>  <Name> (712)
Meptazinol HCl

>  <Synonyms> (712)
N/A 

>  <Target> (712)
Opioid Receptor

>  <Form> (712)
HCl

>  <CAS> (712)
59263-76-2

>  <URL> (712)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C20H27NO6S

>  <MolWeight> (713)
409.49648

>  <Cat> (713)
S3199

>  <Name> (713)
Reboxetine mesylate

>  <Synonyms> (713)
N/A 

>  <Target> (713)
Others

>  <Form> (713)
Mesylate

>  <CAS> (713)
98769-84-7

>  <URL> (713)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/12251915142D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C10H7F3O4

>  <MolWeight> (714)
248.1553896

>  <Cat> (714)
S3200

>  <Name> (714)
Triflusal

>  <Synonyms> (714)
N/A 

>  <Target> (714)
COX

>  <Form> (714)
Free Base

>  <CAS> (714)
322-79-2

>  <URL> (714)
http://www.selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C22H24N4O4

>  <MolWeight> (715)
408.45036

>  <Cat> (715)
S1462

>  <Name> (715)
AZD6482

>  <Synonyms> (715)
N/A 

>  <Target> (715)
PI3K

>  <Form> (715)
Free Base

>  <CAS> (715)
1173900-33-8

>  <URL> (715)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/12251915142D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C22H19ClN6O2S

>  <MolWeight> (716)
466.94326

>  <Cat> (716)
S2755

>  <Name> (716)
Varlitinib

>  <Synonyms> (716)
ARRY334543

>  <Target> (716)
EGFR

>  <Form> (716)
Free Base

>  <CAS> (716)
845272-21-1

>  <URL> (716)
http://www.selleckchem.com/products/arry334543.html

$$$$
Catharanthine.cdx
csChFnd80/12251915142D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    9.1905    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  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  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  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C21H24N2O2

>  <MolWeight> (717)
336.42746

>  <Cat> (717)
S3202

>  <Name> (717)
Catharanthine

>  <Synonyms> (717)
N/A 

>  <Target> (717)
AChR

>  <Form> (717)
Free Base

>  <CAS> (717)
2468-21-5

>  <URL> (717)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/12251915142D

 38 40  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (718)
718

>  <Formula> (718)
C32H40ClNO4

>  <MolWeight> (718)
538.1173

>  <Cat> (718)
S3208

>  <Name> (718)
Fexofenadine HCl

>  <Synonyms> (718)
N/A 

>  <Target> (718)
Histamine Receptor

>  <Form> (718)
hydrochloride

>  <CAS> (718)
153439-40-8

>  <URL> (718)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/12251915142D

 18 19  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  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
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 10 11  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (719)
719

>  <Formula> (719)
C13H17ClN2O2

>  <MolWeight> (719)
268.73928

>  <Cat> (719)
S3212

>  <Name> (719)
Moclobemide (Ro 111163)

>  <Synonyms> (719)
N/A 

>  <Target> (719)
MAO

>  <Form> (719)
Free Base

>  <CAS> (719)
71320-77-9

>  <URL> (719)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/12251915142D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  4  8  1  0  0  0  0
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 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (720)
720

>  <Formula> (720)
C19H14N2O2S

>  <MolWeight> (720)
334.39166

>  <Cat> (720)
S2823

>  <Name> (720)
Tideglusib

>  <Synonyms> (720)
N/A 

>  <Target> (720)
GSK-3

>  <Form> (720)
Free Base

>  <CAS> (720)
865854-05-3 

>  <URL> (720)
http://www.selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/12251915142D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (721)
721

>  <Formula> (721)
C21H15F4N5O2S

>  <MolWeight> (721)
477.4347128

>  <Cat> (721)
S2840

>  <Name> (721)
ARN-509

>  <Synonyms> (721)
N/A 

>  <Target> (721)
Adrenergic Receptor

>  <Form> (721)
Free Base

>  <CAS> (721)
956104-40-8

>  <URL> (721)
http://www.selleckchem.com/products/arn-509.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (722)
722

>  <Formula> (722)
C40H57N5O7

>  <MolWeight> (722)
719.90988

>  <Cat> (722)
S2853

>  <Name> (722)
Carfilzomib (PR-171)

>  <Synonyms> (722)
N/A 

>  <Target> (722)
Proteasome

>  <Form> (722)
Free Base

>  <CAS> (722)
868540-17-4

>  <URL> (722)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (723)
723

>  <Formula> (723)
C17H14O4S

>  <MolWeight> (723)
314.35566

>  <Cat> (723)
S3043

>  <Name> (723)
Rofecoxib (Vioxx)

>  <Synonyms> (723)
N/A 

>  <Target> (723)
COX

>  <Form> (723)
Free Base

>  <CAS> (723)
N/A 

>  <URL> (723)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (724)
724

>  <Formula> (724)
C25H20N4O5

>  <MolWeight> (724)
456.4501

>  <Cat> (724)
S3046

>  <Name> (724)
Azilsartan (TAK-536)

>  <Synonyms> (724)
N/A 

>  <Target> (724)
RAAS

>  <Form> (724)
Free Base

>  <CAS> (724)
147403-03-0

>  <URL> (724)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
Semaxanib.cdx
csChFnd80/12251915142D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (725)
725

>  <Formula> (725)
C15H14N2O

>  <MolWeight> (725)
238.28446

>  <Cat> (725)
S2845

>  <Name> (725)
Semaxanib (SU5416)

>  <Synonyms> (725)
N/A 

>  <Target> (725)
VEGFR

>  <Form> (725)
Free Base

>  <CAS> (725)
194413-58-6

>  <URL> (725)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/12251915142D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (726)
726

>  <Formula> (726)
C18H22N4O4

>  <MolWeight> (726)
358.39168

>  <Cat> (726)
S2842

>  <Name> (726)
SAR131675

>  <Synonyms> (726)
N/A 

>  <Target> (726)
VEGFR

>  <Form> (726)
Free Base

>  <CAS> (726)
N/A

>  <URL> (726)
http://www.selleckchem.com/products/sar131675.html

$$$$
SB-269970 HCl.cdx
csChFnd80/12251915142D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
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  2  6  1  6  0  0  0
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 18 19  1  0  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> (727)
727

>  <Formula> (727)
C18H29ClN2O3S

>  <MolWeight> (727)
388.95246

>  <Cat> (727)
S2849

>  <Name> (727)
SB-269970 HCl

>  <Synonyms> (727)
N/A 

>  <Target> (727)
5-HT Receptor

>  <Form> (727)
Hydrochloride

>  <CAS> (727)
261901-57-9

>  <URL> (727)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (728)
728

>  <Formula> (728)
C22H21Cl2IN4O

>  <MolWeight> (728)
555.23881

>  <Cat> (728)
S2819

>  <Name> (728)
AM251

>  <Synonyms> (728)
N/A 

>  <Target> (728)
Cannabinoid Receptor

>  <Form> (728)
Free Base

>  <CAS> (728)
183232-66-8

>  <URL> (728)
http://www.selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (729)
729

>  <Formula> (729)
C24H23N5OS

>  <MolWeight> (729)
429.53732

>  <Cat> (729)
S2858

>  <Name> (729)
StemRegenin 1

>  <Synonyms> (729)
N/A 

>  <Target> (729)
AhR

>  <Form> (729)
Free Base

>  <CAS> (729)
1227633-49-9

>  <URL> (729)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/12251915142D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C29H43BrN2O4

>  <MolWeight> (730)
563.56672

>  <Cat> (730)
S3047

>  <Name> (730)
Otilonium Bromide

>  <Synonyms> (730)
N/A

>  <Target> (730)
AChR

>  <Form> (730)
quaternary-N bromide salt

>  <CAS> (730)
26095-59-0

>  <URL> (730)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (731)
731

>  <Formula> (731)
C9H12ClN3O4

>  <MolWeight> (731)
261.66228

>  <Cat> (731)
S1973

>  <Name> (731)
Cyclocytidine HCl

>  <Synonyms> (731)
N/A 

>  <Target> (731)
DNA/RNA Synthesis

>  <Form> (731)
Hydrochloride

>  <CAS> (731)
10212-25-6

>  <URL> (731)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C15H8ClF6NO2

>  <MolWeight> (732)
383.6729392

>  <Cat> (732)
S2864

>  <Name> (732)
IMD0354

>  <Synonyms> (732)
N/A

>  <Target> (732)
IKK

>  <Form> (732)
Free Base

>  <CAS> (732)
978-62-1

>  <URL> (732)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (733)
733

>  <Formula> (733)
C14H13N3O2S

>  <MolWeight> (733)
287.33692

>  <Cat> (733)
S2863

>  <Name> (733)
ML130

>  <Synonyms> (733)
N/A

>  <Target> (733)
NOD1

>  <Form> (733)
Free Base

>  <CAS> (733)
799264-47-4

>  <URL> (733)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (734)
734

>  <Formula> (734)
C12H8ClN3O3

>  <MolWeight> (734)
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>  <Cat> (734)
S2871

>  <Name> (734)
T0070907

>  <Synonyms> (734)
N/A

>  <Target> (734)
PPAR

>  <Form> (734)
Free Base

>  <CAS> (734)
313516-66-4

>  <URL> (734)
http://www.selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (735)
735

>  <Formula> (735)
C33H37F2N7O4

>  <MolWeight> (735)
633.6881864

>  <Cat> (735)
S2859

>  <Name> (735)
Golvatinib (E7050) 

>  <Synonyms> (735)
E7050

>  <Target> (735)
c-Met, VEGFR

>  <Form> (735)
Free Base

>  <CAS> (735)
928037-13-2

>  <URL> (735)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
C27H31N5O7S

>  <MolWeight> (736)
569.62934

>  <Cat> (736)
S3051

>  <Name> (736)
Bosentan Hydrate

>  <Synonyms> (736)
N/A

>  <Target> (736)
ETA Receptor

>  <Form> (736)
Hydrate

>  <CAS> (736)
157212-55-0

>  <URL> (736)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C16H14BrN3O3

>  <MolWeight> (737)
376.20466

>  <Cat> (737)
S2867

>  <Name> (737)
WHI-P154

>  <Synonyms> (737)
N/A

>  <Target> (737)
JAK, EGFR

>  <Form> (737)
Free Base

>  <CAS> (737)
211555-04-3

>  <URL> (737)
http://www.selleckchem.com/products/whi-p154.html

$$$$
VUF 10166.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C13H15ClN4

>  <MolWeight> (738)
262.738

>  <Cat> (738)
S2865

>  <Name> (738)
VUF 10166

>  <Synonyms> (738)
N/A

>  <Target> (738)
5-HT Receptor

>  <Form> (738)
Free Base

>  <CAS> (738)
155584-74-0

>  <URL> (738)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Alverine citrate.cdx
csChFnd80/12251915142D

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    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (739)
739

>  <Formula> (739)
C26H35NO7

>  <MolWeight> (739)
473.5586

>  <Cat> (739)
S3054

>  <Name> (739)
Alverine Citrate

>  <Synonyms> (739)
N/A

>  <Target> (739)
OX Receptor

>  <Form> (739)
Citrate

>  <CAS> (739)
5560-59-8

>  <URL> (739)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/12251915142D

 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> (740)
740

>  <Formula> (740)
C33H34N4O6

>  <MolWeight> (740)
582.64626

>  <Cat> (740)
S3053

>  <Name> (740)
Azelnidipine

>  <Synonyms> (740)
N/A

>  <Target> (740)
Calcium Channel

>  <Form> (740)
Free Base

>  <CAS> (740)
123524-52-7

>  <URL> (740)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/12251915142D

 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> (741)
741

>  <Formula> (741)
C18H22Cl2N2O2

>  <MolWeight> (741)
369.28548

>  <Cat> (741)
S3063

>  <Name> (741)
Diclofenac Diethylamine

>  <Synonyms> (741)
N/A

>  <Target> (741)
COX

>  <Form> (741)
Diethylamine

>  <CAS> (741)
78213-16-8

>  <URL> (741)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/12251915142D

 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> (742)
742

>  <Formula> (742)
CNa3O5P

>  <MolWeight> (742)
191.950771

>  <Cat> (742)
S3076

>  <Name> (742)
Foscarnet Sodium

>  <Synonyms> (742)
N/A

>  <Target> (742)
Reverse Transcriptase

>  <Form> (742)
Sodium

>  <CAS> (742)
63585-09-1
63585-09-1

>  <URL> (742)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/12251915142D

 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> (743)
743

>  <Formula> (743)
C9H10O3

>  <MolWeight> (743)
166.1739

>  <Cat> (743)
S2425

>  <Name> (743)
Apocynin (Acetovanillone)

>  <Synonyms> (743)
N/A

>  <Target> (743)
NADPH oxidase

>  <Form> (743)
Free Base

>  <CAS> (743)
498-02-2

>  <URL> (743)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/12251915142D

 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
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    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
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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  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 13  2  0  0  0  0
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  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
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 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
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 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> (744)
744

>  <Formula> (744)
C23H28O6

>  <MolWeight> (744)
400.46482

>  <Cat> (744)
S3600

>  <Name> (744)
Schisandrin B

>  <Synonyms> (744)
N/A

>  <Target> (744)
Others

>  <Form> (744)
Free Base

>  <CAS> (744)
61281-37-6

>  <URL> (744)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/12251915142D

 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
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    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7236    5.6012    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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 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
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  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> (745)
745

>  <Formula> (745)
C38H44O8

>  <MolWeight> (745)
628.75116

>  <Cat> (745)
S2448

>  <Name> (745)
Gambogic Acid

>  <Synonyms> (745)
N/A

>  <Target> (745)
Bcl-2,Caspase

>  <Form> (745)
Free Base

>  <CAS> (745)
2752-65-0

>  <URL> (745)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
etravirine (TMC125).cdx
csChFnd80/12251915142D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0525    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5389   11.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4374    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6479    6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
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 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (746)
746

>  <Formula> (746)
C20H15BrN6O

>  <MolWeight> (746)
435.2767

>  <Cat> (746)
S3080

>  <Name> (746)
Etravirine (TMC125)

>  <Synonyms> (746)
N/A

>  <Target> (746)
Reverse Transcriptase

>  <Form> (746)
Free Base

>  <CAS> (746)
269055-15-4

>  <URL> (746)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
U-104.cdx
csChFnd80/12251915142D

 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
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    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 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
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    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
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    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (747)
747

>  <Formula> (747)
C13H12FN3O3S

>  <MolWeight> (747)
309.3160832

>  <Cat> (747)
S2866

>  <Name> (747)
U-104

>  <Synonyms> (747)
N/A

>  <Target> (747)
Carbonic Anhydrase

>  <Form> (747)
Free Base

>  <CAS> (747)
178606-66-1

>  <URL> (747)
http://www.selleckchem.com/products/u-104.html

$$$$
MRS 2578.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C20H20N6S4

>  <MolWeight> (748)
472.673

>  <Cat> (748)
S2855

>  <Name> (748)
MRS 2578

>  <Synonyms> (748)
N/A

>  <Target> (748)
P2 Receptor

>  <Form> (748)
Free Base

>  <CAS> (748)
711019-86-2

>  <URL> (748)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Camostat mesilate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (749)
749

>  <Formula> (749)
C21H26N4O8S

>  <MolWeight> (749)
494.51814

>  <Cat> (749)
S2874

>  <Name> (749)
Camostat Mesilate (FOY-305)

>  <Synonyms> (749)
N/A

>  <Target> (749)
HCV Protease

>  <Form> (749)
Mesilate

>  <CAS> (749)
59721-29-8

>  <URL> (749)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/12251915142D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (750)
750

>  <Formula> (750)
C30H30ClN3O4

>  <MolWeight> (750)
532.0299

>  <Cat> (750)
S3052

>  <Name> (750)
Rupatadine Fumarate

>  <Synonyms> (750)
N/A

>  <Target> (750)
Histamine Receptor

>  <Form> (750)
Fumarate

>  <CAS> (750)
182349-12-8

>  <URL> (750)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/12251915142D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (751)
751

>  <Formula> (751)
C16H32Br2N2

>  <MolWeight> (751)
412.24668

>  <Cat> (751)
S2860

>  <Name> (751)
IEM 1754 dihydrobroMide

>  <Synonyms> (751)
N/A

>  <Target> (751)
5-HT Receptor

>  <Form> (751)
DihydrobroMide

>  <CAS> (751)
162831-31-4

>  <URL> (751)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C15H12N2OS2

>  <MolWeight> (752)
300.39858

>  <Cat> (752)
S2885

>  <Name> (752)
A 205804

>  <Synonyms> (752)
N/A

>  <Target> (752)
Integrin

>  <Form> (752)
Free Base

>  <CAS> (752)
251992-66-2

>  <URL> (752)
http://www.selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C28H29N5OS

>  <MolWeight> (753)
483.62776

>  <Cat> (753)
S2882

>  <Name> (753)
IKK-16

>  <Synonyms> (753)
N/A

>  <Target> (753)
IKK

>  <Form> (753)
Free Base

>  <CAS> (753)
873225-46-8

>  <URL> (753)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (754)
754

>  <Formula> (754)
C30H48O3

>  <MolWeight> (754)
456.70032

>  <Cat> (754)
S3603

>  <Name> (754)
Betulinic acid

>  <Target> (754)
N/A

>  <Form> (754)
Free Base

>  <CAS> (754)
472-15-1

>  <URL> (754)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/12251915142D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C20H24O6

>  <MolWeight> (755)
360.40096

>  <Cat> (755)
S3604

>  <Name> (755)
Triptolide

>  <Synonyms> (755)
N/A

>  <Target> (755)
NF-¦ÊB

>  <Form> (755)
Free Base

>  <CAS> (755)
38748-32-2

>  <URL> (755)
http://www.selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/12251915142D

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GSK-742457

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5-HT Receptor

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Free Base

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607742-69-8

>  <URL> (761)
http://www.selleckchem.com/products/sb-742457.html

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Tyrphostin AG 17.cdx
csChFnd80/12251915142D

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762

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C18H22N2O

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Tyrphostin 9 (SF 6847)

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>  <Target> (762)
EGFR

>  <Form> (762)
Free Base

>  <CAS> (762)
10537-47-0

>  <URL> (762)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
ZM323881 HCl.cdx
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>  <Mol_ID> (763)
763

>  <Formula> (763)
C22H19ClFN3O2

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>  <Cat> (763)
S2896

>  <Name> (763)
ZM 323881 HCl

>  <Synonyms> (763)
N/A

>  <Target> (763)
VEGFR

>  <Form> (763)
Hydrochloride

>  <CAS> (763)
193000-39-4

>  <URL> (763)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/12251915142D

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764

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>  <Synonyms> (764)
N/A

>  <Target> (764)
VEGFR

>  <Form> (764)
Free Base

>  <CAS> (764)
690206-97-4

>  <URL> (764)
http://www.selleckchem.com/products/zm-306416.html

$$$$
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765

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C16H13FN2O2S

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>  <Target> (765)
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>  <CAS> (765)
883050-24-6

>  <URL> (765)
http://www.selleckchem.com/products/ccg-50014.html

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 14 10  2  0  0  0  0
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M  END
>  <Mol_ID> (766)
766

>  <Formula> (766)
C17H18N6

>  <MolWeight> (766)
306.36502

>  <Cat> (766)
S2902

>  <Name> (766)
S-Ruxolitinib

>  <Synonyms> (766)
N/A

>  <Target> (766)
JAK

>  <Form> (766)
Free Base

>  <CAS> (766)
941685-37-6

>  <URL> (766)
http://www.selleckchem.com/products/s-ruxolitinib.html

$$$$
Lumiracoxib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (767)
767

>  <Formula> (767)
C15H13ClFNO2

>  <MolWeight> (767)
293.7206232

>  <Cat> (767)
S2903

>  <Name> (767)
Lumiracoxib (COX-189)

>  <Synonyms> (767)
N/A

>  <Target> (767)
COX

>  <Form> (767)
Free Base

>  <CAS> (767)
220991-20-8

>  <URL> (767)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
JNJ7777120.cdx
csChFnd80/12251915142D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (768)
768

>  <Formula> (768)
C14H16ClN3O

>  <MolWeight> (768)
277.74934

>  <Cat> (768)
S2905

>  <Name> (768)
JNJ-7777120

>  <Synonyms> (768)
JNJ 7777120

>  <Target> (768)
Histamine Receptor

>  <Form> (768)
Free Base

>  <CAS> (768)
459168-41-3

>  <URL> (768)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/12251915142D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (769)
769

>  <Formula> (769)
C18H20ClNOS

>  <MolWeight> (769)
333.8755

>  <Cat> (769)
S2084

>  <Name> (769)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (769)
N/A

>  <Target> (769)
5-HT Receptor

>  <Form> (769)
HCl

>  <CAS> (769)
136434-34-9

>  <URL> (769)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (770)
770

>  <Formula> (770)
C19H21ClFNO3

>  <MolWeight> (770)
365.8263432

>  <Cat> (770)
S3005

>  <Name> (770)
Paroxetine HCl

>  <Synonyms> (770)
N/A

>  <Target> (770)
5-HT Receptor

>  <Form> (770)
Hydrochloride

>  <CAS> (770)
78246-49-8

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

$$$$
Terazosin hydrochloride.cdx
csChFnd80/12251915142D

 31 31  0  0  0  0  0  0  0  0999 V2000
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   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    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 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 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
  3 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
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 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> (771)
771

>  <Formula> (771)
C19H30ClN5O6

>  <MolWeight> (771)
459.9244

>  <Cat> (771)
S2059

>  <Name> (771)
Terazosin HCl Dihydrate

>  <Synonyms> (771)
N/A

>  <Target> (771)
Adrenergic Receptor

>  <Form> (771)
HCl & Dihydrate

>  <CAS> (771)
70024-40-7

>  <URL> (771)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/12251915142D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 28 29  2  0  0  0  0
 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> (772)
772

>  <Formula> (772)
C27H37ClN2O5

>  <MolWeight> (772)
505.04608

>  <Cat> (772)
S2086

>  <Name> (772)
Ivabradine HCl (Procoralan)

>  <Synonyms> (772)
N/A

>  <Target> (772)
Adrenergic Receptor

>  <Form> (772)
HCl

>  <CAS> (772)
148849-67-6

>  <URL> (772)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/12251915142D

 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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    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (773)
773

>  <Formula> (773)
C18H29NO3

>  <MolWeight> (773)
307.42776

>  <Cat> (773)
S2091

>  <Name> (773)
Betaxolol (Betoptic)

>  <Synonyms> (773)
N/A

>  <Target> (773)
Adrenergic Receptor

>  <Form> (773)
Free Base

>  <CAS> (773)
659-18-7

>  <URL> (773)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/12251915142D

 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
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (774)
774

>  <Formula> (774)
C65H82N2O18S2

>  <MolWeight> (774)
1243.47918

>  <Cat> (774)
S2113

>  <Name> (774)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (774)
N/A

>  <Target> (774)
Adrenergic Receptor

>  <Form> (774)
Besylate

>  <CAS> (774)
96946-42-8

>  <URL> (774)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (775)
775

>  <Formula> (775)
C15H23N3O4S

>  <MolWeight> (775)
341.42582

>  <Cat> (775)
S2104

>  <Name> (775)
Levosulpiride (Levogastrol)

>  <Synonyms> (775)
N/A

>  <Target> (775)
Dopamine Receptor   

>  <Form> (775)
Free Base

>  <CAS> (775)
23672-07-3

>  <URL> (775)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/12251915142D

 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  8  1  0  0  0  0
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M  END
>  <Mol_ID> (776)
776

>  <Formula> (776)
C20H24ClNO4

>  <MolWeight> (776)
377.86186

>  <Cat> (776)
S2103

>  <Name> (776)
Naltrexone HCl

>  <Synonyms> (776)
N/A

>  <Target> (776)
Opioid Receptor

>  <Form> (776)
HCl

>  <CAS> (776)
16676-29-2

>  <URL> (776)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/12251915142D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (777)
777

>  <Formula> (777)
C22H25N7O2

>  <MolWeight> (777)
419.4796

>  <Cat> (777)
S2904

>  <Name> (777)
PF 477736

>  <Synonyms> (777)
PF-00477736

>  <Target> (777)
Chk

>  <Form> (777)
Free Base

>  <CAS> (777)
952021-60-2

>  <URL> (777)
http://www.selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/12251915142D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.1958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (778)
778

>  <Formula> (778)
C13H9ClN2O3

>  <MolWeight> (778)
276.67516

>  <Cat> (778)
S2915

>  <Name> (778)
GW9662

>  <Synonyms> (778)
N/A

>  <Target> (778)
PPAR

>  <Form> (778)
Free Base

>  <CAS> (778)
22978-25-2

>  <URL> (778)
http://www.selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/12251915142D

 33 37  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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  1  7  1  0  0  0  0
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 11  5  1  0  0  0  0
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 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 18  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  2  0  0  0  0
 11 20  1  0  0  0  0
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 33 26  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
>  <Mol_ID> (779)
779

>  <Formula> (779)
C26H26N4O3

>  <MolWeight> (779)
442.50964

>  <Cat> (779)
S2911

>  <Name> (779)
Go 6983

>  <Synonyms> (779)
N/A

>  <Target> (779)
PKC

>  <Form> (779)
Free Base

>  <CAS> (779)
133053-19-7

>  <URL> (779)
http://www.selleckchem.com/products/go-6983.html

$$$$
Dapivirine.cdx
csChFnd80/12251915142D

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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
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 11  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
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  5  4  1  0  0  0  0
 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
 24  6  1  0  0  0  0
 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
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 18  9  2  0  0  0  0
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M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C20H19N5

>  <MolWeight> (780)
329.39836

>  <Cat> (780)
S2914

>  <Name> (780)
Dapivirine (TMC120)

>  <Synonyms> (780)
N/A

>  <Target> (780)
Reverse Transcriptase

>  <Form> (780)
Free Base

>  <CAS> (780)
244767-67-7

>  <URL> (780)
http://www.selleckchem.com/products/dapivirine.html

$$$$
ML 161.cdx
csChFnd80/12251915142D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (781)
781

>  <Formula> (781)
C17H17BrN2O2

>  <MolWeight> (781)
361.23308

>  <Cat> (781)
S2916

>  <Name> (781)
ML-161

>  <Synonyms> (781)
N/A

>  <Target> (781)
Others

>  <Form> (781)
Free Base

>  <CAS> (781)
423735-93-7

>  <URL> (781)
http://www.selleckchem.com/products/ml-161.html

$$$$
HC 030031.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C18H21N5O3

>  <MolWeight> (782)
355.39104

>  <Cat> (782)
S2918

>  <Name> (782)
HC-030031

>  <Synonyms> (782)
N/A

>  <Target> (782)
Calcium Channel

>  <Form> (782)
Free Base

>  <CAS> (782)
349085-38-7

>  <URL> (782)
http://www.selleckchem.com/products/hc-030031.html

$$$$
IOX2.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
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1228960-69-7

>  <URL> (788)
http://www.selleckchem.com/products/mln0905.html

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icotinib.cdx
csChFnd80/12251915142D

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EGFR

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Free Base

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610798-31-7

>  <URL> (789)
http://www.selleckchem.com/products/icotinib.html

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TAK 715.cdx
csChFnd80/12251915142D

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p38 MAPK

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Free Base

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303162-79-0

>  <URL> (790)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/12251915142D

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http://www.selleckchem.com/products/tdzd-8.html

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Felbamate.cdx
csChFnd80/12251915142D

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Free Base

>  <CAS> (792)
25451-15-4

>  <URL> (792)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (793)
793

>  <Formula> (793)
C19H25F3N2O6

>  <MolWeight> (793)
434.4068096

>  <Cat> (793)
S1336

>  <Name> (793)
Fluvoxamine maleate

>  <Synonyms> (793)
Luvox

>  <Target> (793)
5-HT Receptor

>  <Form> (793)
Maleate

>  <CAS> (793)
61718-82-9

>  <URL> (793)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/12251915142D

 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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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (794)
794

>  <Formula> (794)
C15H12N2O2

>  <MolWeight> (794)
252.26798

>  <Cat> (794)
S1391

>  <Name> (794)
Oxcarbazepine

>  <Synonyms> (794)
Trileptal

>  <Target> (794)
Sodium Channel

>  <Form> (794)
Free Base

>  <CAS> (794)
28721-07-5

>  <URL> (794)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/12251915142D

 29 29  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (795)
795

>  <Formula> (795)
C20H22BrCl2N3O2S

>  <MolWeight> (795)
519.28258

>  <Cat> (795)
S1582

>  <Name> (795)
H 89 2HCl

>  <Synonyms> (795)
N/A

>  <Target> (795)
S6 Kinase

>  <Form> (795)
Dihydrochloride

>  <CAS> (795)
130964-39-5

>  <URL> (795)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (796)
796

>  <Formula> (796)
C14H12O3S

>  <MolWeight> (796)
260.30828

>  <Cat> (796)
S1761

>  <Name> (796)
Suprofen (Profenal)

>  <Synonyms> (796)
Profenal, Topalgic, Suprol

>  <Target> (796)
COX

>  <Form> (796)
Free Base

>  <CAS> (796)
40828-46-4

>  <URL> (796)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/12251915142D

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 14 15  2  0  0  0  0
 15 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
 18 20  2  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 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
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (797)
797

>  <Formula> (797)
C27H23N5O4

>  <MolWeight> (797)
481.50262

>  <Cat> (797)
S1829

>  <Name> (797)
Pranlukast

>  <Synonyms> (797)
N/A

>  <Target> (797)
Others

>  <Form> (797)
Free Base

>  <CAS> (797)
103177-37-3

>  <URL> (797)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/12251915142D

 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
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    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
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    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
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    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
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 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> (798)
798

>  <Formula> (798)
C9H9Cl2N5S

>  <MolWeight> (798)
290.17226

>  <Cat> (798)
S1437

>  <Name> (798)
Tizanidine HCl

>  <Synonyms> (798)
Zanaflex, Sirdalud

>  <Target> (798)
Adrenergic Receptor

>  <Form> (798)
Hydrochloride

>  <CAS> (798)
64461-82-1

>  <URL> (798)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/12251915142D

 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
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    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
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    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
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   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> (799)
799

>  <Formula> (799)
C23H23N7O5

>  <MolWeight> (799)
477.47262

>  <Cat> (799)
S1497

>  <Name> (799)
Pralatrexate(Folotyn)

>  <Synonyms> (799)
Folotyn

>  <Target> (799)
DHFR

>  <Form> (799)
Free Base

>  <CAS> (799)
146464-95-1

>  <URL> (799)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$

csChFnd80/12251915142D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2695    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
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 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  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
 18 20  1  0  0  0  0
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 18 21  1  6  0  0  0
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 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (800)
800

>  <Formula> (800)
C18H25N3O2

>  <MolWeight> (800)
315.41

>  <Cat> (800)
S1540

>  <Name> (800)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (800)
N/A

>  <Target> (800)
DPP-4

>  <Form> (800)
Free Base

>  <CAS> (800)
361442-04-8

>  <URL> (800)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/12251915142D

 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
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    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (801)
801

>  <Formula> (801)
C19H29ClN2O4

>  <MolWeight> (801)
384.89756

>  <Cat> (801)
S1880

>  <Name> (801)
Roxatidine acetate HCl

>  <Synonyms> (801)
N/A

>  <Target> (801)
Histamine Receptor

>  <Form> (801)
Hydrochloride

>  <CAS> (801)
93793-83-0

>  <URL> (801)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/12251915142D

 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
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (802)
802

>  <Formula> (802)
C17H20N2O2

>  <MolWeight> (802)
284.3529

>  <Cat> (802)
S1913

>  <Name> (802)
Tropicamide

>  <Synonyms> (802)
N/A

>  <Target> (802)
AChR

>  <Form> (802)
Free Base

>  <CAS> (802)
1508-75-4

>  <URL> (802)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/12251915142D

 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
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    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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    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
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (803)
803

>  <Formula> (803)
C8H11NO5S

>  <MolWeight> (803)
233.24164

>  <Cat> (803)
S1958

>  <Name> (803)
Sulbactam

>  <Synonyms> (803)
N/A

>  <Target> (803)
Antifection

>  <Form> (803)
Free Base

>  <CAS> (803)
68373-14-8

>  <URL> (803)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/12251915142D

 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
 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  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> (804)
804

>  <Formula> (804)
C15H13NO3

>  <MolWeight> (804)
255.26862

>  <Cat> (804)
S1960

>  <Name> (804)
Pranoprofen

>  <Synonyms> (804)
N/A

>  <Target> (804)
COX

>  <Form> (804)
Free Base

>  <CAS> (804)
52549-17-4

>  <URL> (804)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/12251915142D

 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> (805)
805

>  <Formula> (805)
C12H21N

>  <MolWeight> (805)
179.30184

>  <Cat> (805)
S1964

>  <Name> (805)
Rimantadine (Flumadine)

>  <Synonyms> (805)
N/A

>  <Target> (805)
Antifection

>  <Form> (805)
Free Base

>  <CAS> (805)
13392-28-4

>  <URL> (805)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/12251915142D

 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> (806)
806

>  <Formula> (806)
C26H28Cl2F2N2

>  <MolWeight> (806)
477.4167264

>  <Cat> (806)
S2030

>  <Name> (806)
Flunarizine 2HCl

>  <Synonyms> (806)
N/A

>  <Target> (806)
Calcium Channel

>  <Form> (806)
2HCl

>  <CAS> (806)
30484-77-6

>  <URL> (806)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/12251915142D

 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
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    3.6331    2.7976    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  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
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (807)
807

>  <Formula> (807)
C19H15ClN2O4

>  <MolWeight> (807)
370.7864

>  <Cat> (807)
S2032

>  <Name> (807)
Rebamipide

>  <Synonyms> (807)
N/A

>  <Target> (807)
Others

>  <Form> (807)
Free Base

>  <CAS> (807)
90098-04-7

>  <URL> (807)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/12251915142D

 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
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (808)
808

>  <Formula> (808)
C24H36O5

>  <MolWeight> (808)
404.53964

>  <Cat> (808)
S2061

>  <Name> (808)
Lovastatin (Mevacor)

>  <Synonyms> (808)
N/A

>  <Target> (808)
HMG-CoA Reductase

>  <Form> (808)
Free Base

>  <CAS> (808)
75330-75-5

>  <URL> (808)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Balofloxacin.cdx
csChFnd80/12251915142D

 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> (809)
809

>  <Formula> (809)
C20H24FN3O4

>  <MolWeight> (809)
389.4206632

>  <Cat> (809)
S2064

>  <Name> (809)
Balofloxacin

>  <Synonyms> (809)
N/A

>  <Target> (809)
Topoisomerase

>  <Form> (809)
Free Base

>  <CAS> (809)
127294-70-6

>  <URL> (809)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/12251915142D

 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> (810)
810

>  <Formula> (810)
C22H29N3O4S

>  <MolWeight> (810)
431.54836

>  <Cat> (810)
S2065

>  <Name> (810)
Lafutidine

>  <Synonyms> (810)
N/A

>  <Target> (810)
Histamine Receptor

>  <Form> (810)
Free Base

>  <CAS> (810)
118288-08-7

>  <URL> (810)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Argatroban.cdx
csChFnd80/12251915142D

 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> (811)
811

>  <Formula> (811)
C23H36N6O5S

>  <MolWeight> (811)
508.63414

>  <Cat> (811)
S2069

>  <Name> (811)
Argatroban

>  <Synonyms> (811)
N/A

>  <Target> (811)
Thrombin

>  <Form> (811)
Free Base

>  <CAS> (811)
74863-84-6

>  <URL> (811)
http://www.selleckchem.com/products/argatroban.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (812)
812

>  <Formula> (812)
C66H68CaF2N4O10

>  <MolWeight> (812)
1155.3417264

>  <Cat> (812)
S2077

>  <Name> (812)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (812)
N/A

>  <Target> (812)
HMG-CoA Reductase

>  <Form> (812)
Calcium 

>  <CAS> (812)
134523-03-8

>  <URL> (812)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (813)
813

>  <Formula> (813)
C8H15N7O2S3

>  <MolWeight> (813)
337.4454

>  <Cat> (813)
S2078

>  <Name> (813)
Famotidine (Pepcid)

>  <Synonyms> (813)
N/A

>  <Target> (813)
Histamine Receptor

>  <Form> (813)
Free Base

>  <CAS> (813)
76824-35-6

>  <URL> (813)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/12251915142D

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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (814)
814

>  <Formula> (814)
C27H35ClN2O7

>  <MolWeight> (814)
535.029

>  <Cat> (814)
S2079

>  <Name> (814)
Moexipril HCl

>  <Synonyms> (814)
N/A

>  <Target> (814)
RAAS

>  <Form> (814)
Hydrochloride

>  <CAS> (814)
82586-52-5

>  <URL> (814)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/12251915142D

 30 31  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
    1.2124    2.7976    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
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    2.1000    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
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (815)
815

>  <Formula> (815)
C21H23Cl2NO6

>  <MolWeight> (815)
456.31642

>  <Cat> (815)
S2080

>  <Name> (815)
Clevidipine Butyrate

>  <Synonyms> (815)
N/A

>  <Target> (815)
Calcium Channel

>  <Form> (815)
Free Base

>  <CAS> (815)
167221-71-8

>  <URL> (815)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/12251915142D

 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
    1.2082    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (816)
816

>  <Formula> (816)
C20H26ClNO2

>  <MolWeight> (816)
347.87894

>  <Cat> (816)
S2082

>  <Name> (816)
Adiphenine HCl

>  <Synonyms> (816)
N/A

>  <Target> (816)
AChR

>  <Form> (816)
HCl

>  <CAS> (816)
50-42-0

>  <URL> (816)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/12251915142D

 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> (817)
817

>  <Formula> (817)
C18H28N2O8

>  <MolWeight> (817)
400.42352

>  <Cat> (817)
S2087

>  <Name> (817)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (817)
N/A

>  <Target> (817)
AChR

>  <Form> (817)
Tartrate

>  <CAS> (817)
129101-54-8

>  <URL> (817)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Ambrisentan.cdx
csChFnd80/12251915142D

 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
    1.2124    1.3927    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
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (818)
818

>  <Formula> (818)
C22H22N2O4

>  <MolWeight> (818)
378.42108

>  <Cat> (818)
S2097

>  <Name> (818)
Ambrisentan

>  <Synonyms> (818)
N/A

>  <Target> (818)
Endothelin Receptor

>  <Form> (818)
Free Base

>  <CAS> (818)
177036-94-1

>  <URL> (818)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/12251915142D

 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> (819)
819

>  <Formula> (819)
C23H29ClN2O5S2

>  <MolWeight> (819)
513.06976

>  <Cat> (819)
S2099

>  <Name> (819)
Temocapril HCl

>  <Synonyms> (819)
N/A

>  <Target> (819)
RAAS

>  <Form> (819)
Hydrochloride

>  <CAS> (819)
110221-44-8

>  <URL> (819)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/12251915142D

 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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    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (820)
820

>  <Formula> (820)
C17H27N3O7S

>  <MolWeight> (820)
417.47718

>  <Cat> (820)
S2101

>  <Name> (820)
Gabexate mesylate

>  <Synonyms> (820)
N/A

>  <Target> (820)
Proteasome

>  <Form> (820)
Mesylate

>  <CAS> (820)
56974-61-9

>  <URL> (820)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/12251915142D

 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
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   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> (821)
821

>  <Formula> (821)
C13H17NO3S

>  <MolWeight> (821)
267.34398

>  <Cat> (821)
S2102

>  <Name> (821)
Rasagiline mesylate

>  <Synonyms> (821)
N/A

>  <Target> (821)
MAO

>  <Form> (821)
Mesylate

>  <CAS> (821)
161735-79-1

>  <URL> (821)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/12251915142D

 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
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    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> (822)
822

>  <Formula> (822)
C21H28F3N3O7

>  <MolWeight> (822)
491.4581296

>  <Cat> (822)
S2108

>  <Name> (822)
Flunixin meglumin

>  <Synonyms> (822)
N/A

>  <Target> (822)
COX

>  <Form> (822)
Meglumin

>  <CAS> (822)
42461-84-7

>  <URL> (822)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/12251915142D

 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
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    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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    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
  9 19  1  0  0  0  0
 19 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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> (823)
823

>  <Formula> (823)
C31H45ClN2O5S

>  <MolWeight> (823)
593.2174

>  <Cat> (823)
S2114

>  <Name> (823)
Dronedarone HCl (Multaq)

>  <Synonyms> (823)
N/A

>  <Target> (823)
Potassium Channel,Sodium

>  <Form> (823)
HCl

>  <CAS> (823)
141625-93-6

>  <URL> (823)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/12251915142D

 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
    6.0580    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2643    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021    4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135    6.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (824)
824

>  <Formula> (824)
C32H27ClN4O2

>  <MolWeight> (824)
535.03538

>  <Cat> (824)
S2116

>  <Name> (824)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (824)
N/A

>  <Target> (824)
Vasopressin Receptor

>  <Form> (824)
HCl

>  <CAS> (824)
168626-94-6

>  <URL> (824)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/12251915142D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741   14.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7304   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   15.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  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
 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
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 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> (825)
825

>  <Formula> (825)
C44H76N4O10S2

>  <MolWeight> (825)
885.22504

>  <Cat> (825)
S2118

>  <Name> (825)
Ibutilide fumarate

>  <Synonyms> (825)
N/A

>  <Target> (825)
Sodium Channel

>  <Form> (825)
Fumarate

>  <CAS> (825)
122647-32-9

>  <URL> (825)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/12251915142D

 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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   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  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
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    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
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 10 11  1  0  0  0  0
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 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> (826)
826

>  <Formula> (826)
C18H23Cl2NO

>  <MolWeight> (826)
340.28732

>  <Cat> (826)
S2499

>  <Name> (826)
Phenoxybenzamine HCl

>  <Synonyms> (826)
N/A

>  <Target> (826)
Androgen Receptor

>  <Form> (826)
HCl

>  <CAS> (826)
63-92-3

>  <URL> (826)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/12251915142D

 25 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 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 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
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
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  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
C21H27NO3

>  <MolWeight> (827)
341.44398

>  <Cat> (827)
S2500

>  <Name> (827)
Propafenone HCl

>  <Synonyms> (827)
Rythmol SR, Rytmonorm

>  <Target> (827)
Sodium Channel

>  <Form> (827)
Hydrochloride

>  <CAS> (827)
34183-22-7

>  <URL> (827)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Sulbactam sodium.cdx
csChFnd80/12251915142D

 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
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (828)
828

>  <Formula> (828)
C8H10NNaO5S

>  <MolWeight> (828)
255.22347

>  <Cat> (828)
S2551

>  <Name> (828)
Sulbactam sodium (Unasyn)

>  <Synonyms> (828)
N/A

>  <Target> (828)
Antifection

>  <Form> (828)
Sodium  salt

>  <CAS> (828)
69388-84-7

>  <URL> (828)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/12251915142D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    5.6073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.8540    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  4 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
 14 20  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (829)
829

>  <Formula> (829)
C19H19N3O6

>  <MolWeight> (829)
385.37066

>  <Cat> (829)
S2721

>  <Name> (829)
Nilvadipine (ARC029)

>  <Synonyms> (829)
N/A

>  <Target> (829)
Calcium Channel

>  <Form> (829)
Free Base

>  <CAS> (829)
75530-68-6

>  <URL> (829)
http://www.selleckchem.com/products/nilvadipine-arc029.html

$$$$
Clevudine.cdx
csChFnd80/12251915142D

 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
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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
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 13 14  1  0  0  0  0
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 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> (830)
830

>  <Formula> (830)
C10H13FN2O5

>  <MolWeight> (830)
260.2190232

>  <Cat> (830)
S3001

>  <Name> (830)
Clevudine (Levovir)

>  <Synonyms> (830)
N/A

>  <Target> (830)
Others

>  <Form> (830)
Free Base

>  <CAS> (830)
163252-36-6

>  <URL> (830)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/12251915142D

 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
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    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6730    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> (831)
831

>  <Formula> (831)
C17H14O3S

>  <MolWeight> (831)
298.35626

>  <Cat> (831)
S3008

>  <Name> (831)
Zaltoprofen

>  <Synonyms> (831)
N/A

>  <Target> (831)
COX

>  <Form> (831)
Free Base

>  <CAS> (831)
74711-43-6

>  <URL> (831)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/12251915142D

 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
    7.1917    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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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 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
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 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> (832)
832

>  <Formula> (832)
C21H23N7O2S

>  <MolWeight> (832)
437.51802

>  <Cat> (832)
S3012

>  <Name> (832)
Pazopanib

>  <Synonyms> (832)
N/A

>  <Target> (832)
VEGFR

>  <Form> (832)
Free Base

>  <CAS> (832)
444731-52-6

>  <URL> (832)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/12251915142D

 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> (833)
833

>  <Formula> (833)
C9H8O4

>  <MolWeight> (833)
180.15742

>  <Cat> (833)
S3017

>  <Name> (833)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (833)
N/A

>  <Target> (833)
COX

>  <Form> (833)
Free Base

>  <CAS> (833)
50-78-2

>  <URL> (833)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/12251915142D

 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> (834)
834

>  <Formula> (834)
C13H9F3N2O2

>  <MolWeight> (834)
282.2179696

>  <Cat> (834)
S3018

>  <Name> (834)
Niflumic acid

>  <Synonyms> (834)
N/A

>  <Target> (834)
GABA Receptor

>  <Form> (834)
Free Base

>  <CAS> (834)
4394-00-7

>  <URL> (834)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/12251915142D

 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
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    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> (835)
835

>  <Formula> (835)
C25H35N3O6S

>  <MolWeight> (835)
505.6269

>  <Cat> (835)
S1639

>  <Name> (835)
Amprenavir (Agenerase)

>  <Synonyms> (835)
Agenerase

>  <Target> (835)
HIV Protease

>  <Form> (835)
Free Base

>  <CAS> (835)
161814-49-9

>  <URL> (835)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/12251915142D

 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
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    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
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   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   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
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M  END
>  <Mol_ID> (836)
836

>  <Formula> (836)
C29H43N3O8S

>  <MolWeight> (836)
593.73202

>  <Cat> (836)
S1620

>  <Name> (836)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (836)
Prezista, TMC114

>  <Target> (836)
HIV Protease

>  <Form> (836)
Ethanolate

>  <CAS> (836)
635728-49-3

>  <URL> (836)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/12251915142D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (837)
837

>  <Formula> (837)
C16H27ClN2O3

>  <MolWeight> (837)
330.85018

>  <Cat> (837)
S1828

>  <Name> (837)
Proparacaine HCl

>  <Synonyms> (837)
N/A

>  <Target> (837)
Sodium Channel

>  <Form> (837)
Hydrochloride

>  <CAS> (837)
1452000

>  <URL> (837)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
LY 2484595.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C31H36F6N6O2

>  <MolWeight> (838)
638.6469592

>  <Cat> (838)
S2925

>  <Name> (838)
Evacetrapib (LY2484595)

>  <Synonyms> (838)
N/A

>  <Target> (838)
CETP

>  <Form> (838)
Free Base

>  <CAS> (838)
1186486-62-3

>  <URL> (838)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
BAY 11-7082.cdx
csChFnd80/12251915142D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (839)
839

>  <Formula> (839)
C10H9NO2S

>  <MolWeight> (839)
207.24896

>  <Cat> (839)
S2913

>  <Name> (839)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (839)
N/A

>  <Target> (839)
I¦ÊB/IKK

>  <Form> (839)
Free Base

>  <CAS> (839)
19542-67-7

>  <URL> (839)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
GNF-2.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (840)
840

>  <Formula> (840)
C18H13F3N4O2

>  <MolWeight> (840)
374.3166296

>  <Cat> (840)
S2899

>  <Name> (840)
GNF-2

>  <Synonyms> (840)
N/A

>  <Target> (840)
Bcr-Abl

>  <Form> (840)
Free Base

>  <CAS> (840)
778270-11-4

>  <URL> (840)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/12251915142D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   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
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  9  5  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
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C16H19BrN2OS

>  <MolWeight> (841)
367.30386

>  <Cat> (841)
S2929

>  <Name> (841)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (841)
N/A

>  <Target> (841)
p53

>  <Form> (841)
HBr

>  <CAS> (841)
63208-82-2

>  <URL> (841)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Epiandrosterone.cdx
csChFnd80/12251915142D

 25 28  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  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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> (842)
842

>  <Formula> (842)
C19H30O2

>  <MolWeight> (842)
290.4403

>  <Cat> (842)
S2832

>  <Name> (842)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (842)
N/A

>  <Target> (842)
Estrogen/progestogen Receptor

>  <Form> (842)
Free Base

>  <CAS> (842)
481-29-8

>  <URL> (842)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/12251915142D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    3.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5196    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    7.3138    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  3  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  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
 24 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (843)
843

>  <Formula> (843)
C20H24ClN5O2

>  <MolWeight> (843)
401.88986

>  <Cat> (843)
S2847

>  <Name> (843)
Cathepsin Inhibitor 1

>  <Synonyms> (843)
N/A

>  <Target> (843)
Cysteine Protease

>  <Form> (843)
Free Base

>  <CAS> (843)
225120-65-0

>  <URL> (843)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$

csChFnd80/12251915142D

 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
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   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
   10.5089    6.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (844)
844

>  <Formula> (844)
C22H23ClKN6O

>  <MolWeight> (844)
462.00892

>  <Cat> (844)
S1359

>  <Name> (844)
Losartan potassium

>  <Synonyms> (844)
Cozaar

>  <Target> (844)
RAAS

>  <Form> (844)
Potassium salt

>  <CAS> (844)
124750-99-8

>  <URL> (844)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/12251915142D

 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> (845)
845

>  <Formula> (845)
C13H13ClN2O2

>  <MolWeight> (845)
264.70752

>  <Cat> (845)
S2067

>  <Name> (845)
Ozagrel HCl 

>  <Synonyms> (845)
N/A

>  <Target> (845)
P450 (e.g. CYP17)

>  <Form> (845)
HCl 

>  <CAS> (845)
78712-43-3

>  <URL> (845)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (846)
846

>  <Formula> (846)
C26H23N5O

>  <MolWeight> (846)
421.49372

>  <Cat> (846)
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>  <Name> (846)
OSI-906 (Linsitinib)

>  <Synonyms> (846)
N/A

>  <Target> (846)
IGF-1R

>  <Form> (846)
Free Base

>  <CAS> (846)
867160-71-2

>  <URL> (846)
http://www.selleckchem.com/products/OSI-906.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (847)
847

>  <Formula> (847)
C40H53N7O5S2

>  <MolWeight> (847)
776.02272

>  <Cat> (847)
S2900

>  <Name> (847)
Cobicistat (GS-9350)

>  <Synonyms> (847)
N/A

>  <Target> (847)
P450 (e.g. CYP17)

>  <Form> (847)
Free Base

>  <CAS> (847)
1004316-88-4

>  <URL> (847)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (848)
848

>  <Formula> (848)
C32H30FN3O10

>  <MolWeight> (848)
635.5931032

>  <Cat> (848)
S4001

>  <Name> (848)
Cabozantinib malate

>  <Synonyms> (848)
N/A

>  <Target> (848)
VEGFR

>  <Form> (848)
Malate

>  <CAS> (848)
1140909-48-3

>  <URL> (848)
http://www.selleckchem.com/products/cabozantinib-malate.html

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PF-04708671

>  <Target> (849)
S6 Kinase

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Free Base

>  <CAS> (849)
1255517-76-0

>  <URL> (849)
http://www.selleckchem.com/products/pf-4708671.html

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Free Base

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1390637-82-7

>  <URL> (850)
http://www.selleckchem.com/products/pf-4981517.html

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348622-88-8

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 20 23  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C16H12F3N3S

>  <MolWeight> (853)
335.3467896

>  <Cat> (853)
S1066

>  <Name> (853)
SL327

>  <Synonyms> (853)
N/A

>  <Target> (853)
MEK

>  <Form> (853)
Free Base

>  <CAS> (853)
305350-87-2

>  <URL> (853)
http://www.selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/12251915142D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C18H29ClN2O4

>  <MolWeight> (854)
372.88686

>  <Cat> (854)
S4010

>  <Name> (854)
Acebutolol HCl

>  <Synonyms> (854)
N/A

>  <Target> (854)
Adrenergic Receptor

>  <Form> (854)
Hydrochloride

>  <CAS> (854)
34381-68-5

>  <URL> (854)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/12251915142D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C20H21N3O7S

>  <MolWeight> (855)
447.46164

>  <Cat> (855)
S4011

>  <Name> (855)
Ampiroxicam

>  <Synonyms> (855)
N/A

>  <Target> (855)
COX

>  <Form> (855)
Free Base

>  <CAS> (855)
99464-64-9

>  <URL> (855)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Allylthiourea.cdx
csChFnd80/12251915142D

  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
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C4H8N2S

>  <MolWeight> (856)
116.18472

>  <Cat> (856)
S4017

>  <Name> (856)
Allylthiourea

>  <Synonyms> (856)
N/A

>  <Target> (856)
Others

>  <Form> (856)
Free Base

>  <CAS> (856)
109-57-9

>  <URL> (856)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/12251915142D

 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
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    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (857)
857

>  <Formula> (857)
C17H23NO3

>  <MolWeight> (857)
289.36942

>  <Cat> (857)
S4014

>  <Name> (857)
Hyoscyamine (Daturine)

>  <Synonyms> (857)
N/A

>  <Target> (857)
AChR

>  <Form> (857)
Free Base

>  <CAS> (857)
101-31-5

>  <URL> (857)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/12251915142D

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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
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 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> (858)
858

>  <Formula> (858)
C23H26ClN7O3

>  <MolWeight> (858)
483.95064

>  <Cat> (858)
S4019

>  <Name> (858)
Avanafil

>  <Synonyms> (858)
N/A

>  <Target> (858)
PDE

>  <Form> (858)
Free Base

>  <CAS> (858)
330784-47-9

>  <URL> (858)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/12251915142D

 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
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (859)
859

>  <Formula> (859)
C13H19NO4S

>  <MolWeight> (859)
285.35926

>  <Cat> (859)
S4022

>  <Name> (859)
Probenecid (Benemid) 

>  <Synonyms> (859)
Probalan

>  <Target> (859)
TRPV

>  <Form> (859)
Free Base

>  <CAS> (859)
57-66-9

>  <URL> (859)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/12251915142D

 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> (860)
860

>  <Formula> (860)
C13H21ClN2O2

>  <MolWeight> (860)
272.77104

>  <Cat> (860)
S4023

>  <Name> (860)
Procaine (Novocaine) HCl

>  <Synonyms> (860)
N/A

>  <Target> (860)
Sodium Channel

>  <Form> (860)
HCl

>  <CAS> (860)
18756

>  <URL> (860)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/12251915142D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (861)
861

>  <Formula> (861)
C42H38O20

>  <MolWeight> (861)
862.73912

>  <Cat> (861)
S4033

>  <Name> (861)
Sennoside A

>  <Synonyms> (861)
N/A

>  <Target> (861)
Others

>  <Form> (861)
Free Base

>  <CAS> (861)
81-27-6

>  <URL> (861)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/12251915142D

 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
    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
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    9.7070    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (862)
862

>  <Formula> (862)
C42H38O20

>  <MolWeight> (862)
862.73912

>  <Cat> (862)
S4018

>  <Name> (862)
Sennoside B

>  <Synonyms> (862)
N/A

>  <Target> (862)
Others

>  <Form> (862)
Free Base

>  <CAS> (862)
128-57-4

>  <URL> (862)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
Tolcapone.cdx
csChFnd80/12251915142D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (863)
863

>  <Formula> (863)
C14H11NO5

>  <MolWeight> (863)
273.24084

>  <Cat> (863)
S4021

>  <Name> (863)
Tolcapone

>  <Synonyms> (863)
N/A

>  <Target> (863)
Transferase

>  <Form> (863)
Free Base

>  <CAS> (863)
134308-13-7

>  <URL> (863)
http://www.selleckchem.com/products/tolcapone.html

$$$$
JNK-IN-8.cdx
csChFnd80/12251915142D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (864)
864

>  <Formula> (864)
C29H29N7O2

>  <MolWeight> (864)
507.58626

>  <Cat> (864)
S4901

>  <Name> (864)
JNK-IN-8

>  <Synonyms> (864)
N/A

>  <Target> (864)
Free Base

>  <Form> (864)
Free Base

>  <CAS> (864)
1410880-22-6

>  <URL> (864)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/12251915142D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (865)
865

>  <Formula> (865)
C5H8N4O3S2

>  <MolWeight> (865)
236.27202

>  <Cat> (865)
S4039

>  <Name> (865)
Methazolamide

>  <Synonyms> (865)
N/A

>  <Target> (865)
Carbonic Anhydrase

>  <Form> (865)
Free Base

>  <CAS> (865)
554-57-4

>  <URL> (865)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/12251915142D

 27 30  0  0  0  0  0  0  0  0999 V2000
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545380-34-5

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http://www.selleckchem.com/products/qnz-evp4593.html

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Free Base

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354812-17-2

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http://www.selleckchem.com/products/sc-514.html

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SN-38.cdx
csChFnd80/12251915142D

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868

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C22H20N2O5

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392.4046

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S4908

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SN-38

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N/A

>  <Target> (868)
Topoisomerase

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Free Base

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86639-52-3

>  <URL> (868)
http://www.selleckchem.com/products/sn-38.html

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869

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C27H24N2O9

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Lipase

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1101854-58-3

>  <URL> (869)
http://www.selleckchem.com/products/jzl184.html

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csChFnd80/12251915142D

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COX

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Free Base

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42924-53-8

>  <URL> (870)
http://www.selleckchem.com/products/nabumetone.html

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    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (871)
871

>  <Formula> (871)
C17H18Cl3N

>  <MolWeight> (871)
342.69052

>  <Cat> (871)
S4053

>  <Name> (871)
Sertraline HCl

>  <Synonyms> (871)
N/A

>  <Target> (871)
5-HT Receptor

>  <Form> (871)
HCl

>  <CAS> (871)
79559-97-0

>  <URL> (871)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    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 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  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> (872)
872

>  <Formula> (872)
C21H23N2NaO6S

>  <MolWeight> (872)
454.47189

>  <Cat> (872)
S4042

>  <Name> (872)
Nafcillin Sodium

>  <Synonyms> (872)
N/A

>  <Target> (872)
Antifection

>  <Form> (872)
sodium Salt

>  <CAS> (872)
7177-50-6

>  <URL> (872)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
Dibucaine HCL.cdx
csChFnd80/12251915142D

 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> (873)
873

>  <Formula> (873)
C20H30ClN3O2

>  <MolWeight> (873)
379.9241

>  <Cat> (873)
S4038

>  <Name> (873)
Dibucaine (Cinchocaine) HCl

>  <Synonyms> (873)
N/A

>  <Target> (873)
Sodium Channel

>  <Form> (873)
hydrochloride

>  <CAS> (873)
22616

>  <URL> (873)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/12251915142D

 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> (874)
874

>  <Formula> (874)
C21H27NO4S

>  <MolWeight> (874)
389.50838

>  <Cat> (874)
S4034

>  <Name> (874)
Diphemanil Methylsulfate

>  <Synonyms> (874)
N/A

>  <Target> (874)
AChR

>  <Form> (874)
Methylsulfate

>  <CAS> (874)
62-97-5

>  <URL> (874)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/12251915142D

 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> (875)
875

>  <Formula> (875)
C24H33ClN2O3

>  <MolWeight> (875)
432.98342

>  <Cat> (875)
S4037

>  <Name> (875)
Doxapram HCl

>  <Synonyms> (875)
N/A

>  <Target> (875)
Potassium Channel

>  <Form> (875)
HCl

>  <CAS> (875)
7081-53-0

>  <URL> (875)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Vitamin D2.cdx
csChFnd80/12251915142D

 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> (876)
876

>  <Formula> (876)
C28H44O

>  <MolWeight> (876)
396.64836

>  <Cat> (876)
S4035

>  <Name> (876)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (876)
N/A

>  <Target> (876)
DNA/RNA Synthesis

>  <Form> (876)
Free Base

>  <CAS> (876)
50-14-6

>  <URL> (876)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Desvenlafaxine.cdx
csChFnd80/12251915142D

 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> (877)
877

>  <Formula> (877)
C16H25NO2

>  <MolWeight> (877)
263.3752

>  <Cat> (877)
S4113

>  <Name> (877)
Desvenlafaxine

>  <Synonyms> (877)
O-desmethylvenlafaxine

>  <Target> (877)
5-HT Receptor

>  <Form> (877)
Free Base

>  <CAS> (877)
93413-62-8

>  <URL> (877)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/12251915142D

 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> (878)
878

>  <Formula> (878)
C20H31NO6

>  <MolWeight> (878)
381.46324

>  <Cat> (878)
S4112

>  <Name> (878)
Desvenlafaxine Succinate

>  <Synonyms> (878)
N/A

>  <Target> (878)
5-HT Receptor

>  <Form> (878)
Succinate

>  <CAS> (878)
386750-22-7

>  <URL> (878)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/12251915142D

 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> (879)
879

>  <Formula> (879)
C19H18Cl2N3NaO6S

>  <MolWeight> (879)
510.32349

>  <Cat> (879)
S4111

>  <Name> (879)
Dicloxacillin Sodium

>  <Synonyms> (879)
Diclocil

>  <Target> (879)
Antifection

>  <Form> (879)
Sodium Salt

>  <CAS> (879)
13412-64-1

>  <URL> (879)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/12251915142D

 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> (880)
880

>  <Formula> (880)
C7H6NNaO3

>  <MolWeight> (880)
175.11721

>  <Cat> (880)
S4073

>  <Name> (880)
Sodium 4-Aminosalicylate

>  <Synonyms> (880)
N/A

>  <Target> (880)
NF-¦ÊB

>  <Form> (880)
Sodium Salt

>  <CAS> (880)
133-10-8

>  <URL> (880)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/12251915142D

 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> (881)
881

>  <Formula> (881)
C16H14N2O3S

>  <MolWeight> (881)
314.35896

>  <Cat> (881)
S4049

>  <Name> (881)
Valdecoxib

>  <Synonyms> (881)
SC-65872, YM-974

>  <Target> (881)
COX

>  <Form> (881)
Free Base

>  <CAS> (881)
181695-72-7

>  <URL> (881)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Carbimazole.cdx
csChFnd80/12251915142D

 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> (882)
882

>  <Formula> (882)
C7H10N2O2S

>  <MolWeight> (882)
186.2315

>  <Cat> (882)
S4048

>  <Name> (882)
Carbimazole

>  <Synonyms> (882)
N/A

>  <Target> (882)
Others

>  <Form> (882)
Free Base

>  <CAS> (882)
22232-54-8

>  <URL> (882)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Decamethonium bromide.cdx
csChFnd80/12251915142D

 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> (883)
883

>  <Formula> (883)
C16H38Br2N2

>  <MolWeight> (883)
418.29432

>  <Cat> (883)
S4072

>  <Name> (883)
Decamethonium Bromide

>  <Synonyms> (883)
Syncurine

>  <Target> (883)
AChR

>  <Form> (883)
Bromide

>  <CAS> (883)
541-22-0

>  <URL> (883)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/12251915142D

 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> (884)
884

>  <Formula> (884)
C26H36O3

>  <MolWeight> (884)
396.56224

>  <Cat> (884)
S4046

>  <Name> (884)
Estradiol Cypionate

>  <Synonyms> (884)
N/A

>  <Target> (884)
Estrogen/progestogen Receptor

>  <Form> (884)
Free Base

>  <CAS> (884)
313-06-4

>  <URL> (884)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/12251915142D

 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> (885)
885

>  <Formula> (885)
C17H17ClO6

>  <MolWeight> (885)
352.76628

>  <Cat> (885)
S4071

>  <Name> (885)
Griseofulvin

>  <Synonyms> (885)
N/A

>  <Target> (885)
Microtubule Associated

>  <Form> (885)
Free Base

>  <CAS> (885)
126-07-8

>  <URL> (885)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Mefenamic acid.cdx
csChFnd80/12251915142D

 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> (886)
886

>  <Formula> (886)
C15H15NO2

>  <MolWeight> (886)
241.2851

>  <Cat> (886)
S4078

>  <Name> (886)
Mefenamic Acid

>  <Synonyms> (886)
N/A

>  <Target> (886)
COX

>  <Form> (886)
Free Base

>  <CAS> (886)
61-68-7

>  <URL> (886)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Sodium nitrite.cdx
csChFnd80/12251915142D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (887)
887

>  <Formula> (887)
NNaO2

>  <MolWeight> (887)
68.99527

>  <Cat> (887)
S4074

>  <Name> (887)
Sodium Nitrite

>  <Synonyms> (887)
N/A

>  <Target> (887)
Others

>  <Form> (887)
Sodium Salt

>  <CAS> (887)
7632-00-0

>  <URL> (887)
http://www.selleckchem.com/products/sodium-nitrite.html

$$$$
Pirarubicin.cdx
csChFnd80/12251915142D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (888)
888

>  <Formula> (888)
C32H37NO12

>  <MolWeight> (888)
627.63568

>  <Cat> (888)
S1393

>  <Name> (888)
Pirarubicin

>  <Synonyms> (888)
N/A

>  <Target> (888)
Topoisomerase

>  <Form> (888)
Free Base

>  <CAS> (888)
72496-41-4

>  <URL> (888)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
Escitalopram oxalate.cdx
csChFnd80/12251915142D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    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  1  1  0  0  0  0
  9 10  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
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (889)
889

>  <Formula> (889)
C22H23FN2O5

>  <MolWeight> (889)
414.4268232

>  <Cat> (889)
S4064

>  <Name> (889)
Escitalopram Oxalate

>  <Synonyms> (889)
S-(+)-Citalopram Oxalate

>  <Target> (889)
5-HT Receptor

>  <Form> (889)
Oxalate

>  <CAS> (889)
219861-08-2

>  <URL> (889)
http://www.selleckchem.com/products/escitalopram-oxalate.html

$$$$
Ticagrelor.cdx
csChFnd80/12251915142D

 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> (890)
890

>  <Formula> (890)
C23H28F2N6O4S

>  <MolWeight> (890)
522.5680264

>  <Cat> (890)
S4079

>  <Name> (890)
Ticagrelor

>  <Synonyms> (890)
AZD6140

>  <Target> (890)
P2 Receptor

>  <Form> (890)
Free Base

>  <CAS> (890)
274693-27-5

>  <URL> (890)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/12251915142D

 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> (891)
891

>  <Formula> (891)
C12H11N7

>  <MolWeight> (891)
253.26264

>  <Cat> (891)
S4080

>  <Name> (891)
Triamterene

>  <Synonyms> (891)
N/A

>  <Target> (891)
Sodium Channel

>  <Form> (891)
Free Base

>  <CAS> (891)
396-01-0

>  <URL> (891)
http://www.selleckchem.com/products/triamterene.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/12251915142D

 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> (892)
892

>  <Formula> (892)
C17H24BrNO3

>  <MolWeight> (892)
370.28136

>  <Cat> (892)
S4024

>  <Name> (892)
Homatropine Methylbromide

>  <Synonyms> (892)
N/A

>  <Target> (892)
AChR

>  <Form> (892)
quaternary-N bromide salt

>  <CAS> (892)
80-49-9

>  <URL> (892)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/12251915142D

 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> (893)
893

>  <Formula> (893)
C16H22BrNO3

>  <MolWeight> (893)
356.25478

>  <Cat> (893)
S4025

>  <Name> (893)
Homatropine Bromide

>  <Synonyms> (893)
N/A

>  <Target> (893)
AChR

>  <Form> (893)
quaternary-N bromide salt

>  <CAS> (893)
51-56-9

>  <URL> (893)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/12251915142D

 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
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    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  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
 18 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
M  END
>  <Mol_ID> (894)
894

>  <Formula> (894)
C21H29Cl3N2O2

>  <MolWeight> (894)
447.82616

>  <Cat> (894)
S4026

>  <Name> (894)
Hydroxyzine 2HCl

>  <Synonyms> (894)
N/A

>  <Target> (894)
Histamine Receptor

>  <Form> (894)
dihydrochloride

>  <CAS> (894)
2192-20-3

>  <URL> (894)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/12251915142D

 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
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.6024    3.3555    0.0000 Br  0  5  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
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 11  2  2  0  0  0  0
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 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
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  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> (895)
895

>  <Formula> (895)
C26H30BrNO4S2

>  <MolWeight> (895)
564.5547

>  <Cat> (895)
S4031

>  <Name> (895)
Aclidinium Bromide

>  <Synonyms> (895)
N/A

>  <Target> (895)
AChR

>  <Form> (895)
quaternary-N bromide salt

>  <CAS> (895)
320345-99-1

>  <URL> (895)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Deoxyarbutin.cdx
csChFnd80/12251915142D

 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
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 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> (896)
896

>  <Formula> (896)
C11H14O3

>  <MolWeight> (896)
194.22706

>  <Cat> (896)
S4132

>  <Name> (896)
Deoxyarbutin

>  <Synonyms> (896)
D-arbutin

>  <Target> (896)
Tyrosinase

>  <Form> (896)
Free Base

>  <CAS> (896)
53936-56-4

>  <URL> (896)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Levodropropizine.cdx
csChFnd80/12251915142D

 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
    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  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
 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> (897)
897

>  <Formula> (897)
C13H20N2O2

>  <MolWeight> (897)
236.3101

>  <Cat> (897)
S4131

>  <Name> (897)
Levodropropizine

>  <Synonyms> (897)
N/A

>  <Target> (897)
Histamine Receptor

>  <Form> (897)
Free Base

>  <CAS> (897)
99291-25-5

>  <URL> (897)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/12251915142D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (898)
898

>  <Formula> (898)
C18H28FN3O8S

>  <MolWeight> (898)
465.4936232

>  <Cat> (898)
S4119

>  <Name> (898)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (898)
N/A

>  <Target> (898)
Topoisomerase

>  <Form> (898)
Mesylate

>  <CAS> (898)
149676-40-4

>  <URL> (898)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/12251915142D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (899)
899

>  <Formula> (899)
C10H11NaO2

>  <MolWeight> (899)
186.18291

>  <Cat> (899)
S4125

>  <Name> (899)
Sodium Phenylbutyrate

>  <Synonyms> (899)
N/A

>  <Target> (899)
HDAC

>  <Form> (899)
Sodium Salt

>  <CAS> (899)
1716-12-7

>  <URL> (899)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/12251915142D

 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> (900)
900

>  <Formula> (900)
C17H28N4O7S

>  <MolWeight> (900)
432.49182

>  <Cat> (900)
S4123

>  <Name> (900)
Timolol Maleate

>  <Synonyms> (900)
N/A

>  <Target> (900)
Adrenergic Receptor

>  <Form> (900)
Maleate

>  <CAS> (900)
26921-17-5

>  <URL> (900)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/12251915142D

 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> (901)
901

>  <Formula> (901)
C10H13ClN2

>  <MolWeight> (901)
196.67662

>  <Cat> (901)
S4124

>  <Name> (901)
Tolazoline HCl

>  <Synonyms> (901)
N/A

>  <Target> (901)
Adrenergic Receptor

>  <Form> (901)
Hydrochloride

>  <CAS> (901)
59-97-2

>  <URL> (901)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/12251915142D

 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
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   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    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
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 10  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 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
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 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
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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
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 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> (902)
902

>  <Formula> (902)
C38H76N2O14

>  <MolWeight> (902)
785.01504

>  <Cat> (902)
S4147

>  <Name> (902)
Azithromycin Dihydrate

>  <Synonyms> (902)
N/A

>  <Target> (902)
Antifection

>  <Form> (902)
Free Base

>  <CAS> (902)
117772-70-0

>  <URL> (902)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/12251915142D

 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
    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
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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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    4.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    3.4927    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
  3  8  1  0  0  0  0
  8  9  1  0  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
 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> (903)
903

>  <Formula> (903)
C18H24Cl2N2

>  <MolWeight> (903)
339.30256

>  <Cat> (903)
S4139

>  <Name> (903)
Cyclizine 2HCl

>  <Synonyms> (903)
N/A

>  <Target> (903)
Histamine Receptor

>  <Form> (903)
Hydrochloride

>  <CAS> (903)
5897-18-7

>  <URL> (903)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/12251915142D

 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
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    0.0000    2.0977    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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  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
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  7 13  1  0  0  0  0
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 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> (904)
904

>  <Formula> (904)
C15H14NNaO4

>  <MolWeight> (904)
295.26573

>  <Cat> (904)
S4149

>  <Name> (904)
Amfenac Sodium (monohydrate)

>  <Synonyms> (904)
N/A

>  <Target> (904)
COX

>  <Form> (904)
Free Base

>  <CAS> (904)
61618-27-7

>  <URL> (904)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/12251915142D

 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
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    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
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    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
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 11  4  2  0  0  0  0
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 14 10  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (905)
905

>  <Formula> (905)
C15H12ClNO2

>  <MolWeight> (905)
273.71428

>  <Cat> (905)
S4136

>  <Name> (905)
Carprofen

>  <Synonyms> (905)
N/A

>  <Target> (905)
COX

>  <Form> (905)
Free Base

>  <CAS> (905)
53716-49-7

>  <URL> (905)
http://www.selleckchem.com/products/carprofen.html

$$$$
Closantel.cdx
csChFnd80/12251915142D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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  3  0  0  0  0
  7 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
 13 17  1  0  0  0  0
 15 18  2  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  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  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
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (906)
906

>  <Formula> (906)
C22H14Cl2I2N2O2

>  <MolWeight> (906)
663.0737

>  <Cat> (906)
S4106

>  <Name> (906)
Closantel

>  <Synonyms> (906)
N/A

>  <Target> (906)
Antifection

>  <Form> (906)
Free Base

>  <CAS> (906)
57808-65-8

>  <URL> (906)
http://www.selleckchem.com/products/closantel.html

$$$$
Closantel sodium.cdx
csChFnd80/12251915142D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.4639    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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  3  0  0  0  0
  7 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
 13 17  1  0  0  0  0
 15 18  2  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  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  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
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (907)
907

>  <Formula> (907)
C22H13Cl2I2N2NaO2

>  <MolWeight> (907)
685.05553

>  <Cat> (907)
S4105

>  <Name> (907)
Closantel Sodium

>  <Synonyms> (907)
N/A

>  <Target> (907)
Antifection

>  <Form> (907)
Sodium Salt

>  <CAS> (907)
61438-64-0

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

$$$$
Cyclandelate.cdx
csChFnd80/12251915142D

 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> (908)
908

>  <Formula> (908)
C17H24O3

>  <MolWeight> (908)
276.37066

>  <Cat> (908)
S4189

>  <Name> (908)
Cyclandelate

>  <Target> (908)
Others

>  <Form> (908)
Free Base

>  <CAS> (908)
456-59-7

>  <URL> (908)
http://www.selleckchem.com/products/cyclandelate.html

$$$$
Dexlansoprazole.cdx
csChFnd80/12251915142D

 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> (909)
909

>  <Formula> (909)
C16H14F3N3O2S

>  <MolWeight> (909)
369.3614696

>  <Cat> (909)
S4099

>  <Name> (909)
Dexlansoprazole

>  <Synonyms> (909)
N/A

>  <Target> (909)
Proton Pump

>  <Form> (909)
Free Base

>  <CAS> (909)
138530-94-6

>  <URL> (909)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/12251915142D

 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> (910)
910

>  <Formula> (910)
C11H14N4O4

>  <MolWeight> (910)
266.25326

>  <Cat> (910)
S4164

>  <Name> (910)
Doxofylline

>  <Synonyms> (910)
N/A

>  <Target> (910)
PDE

>  <Form> (910)
Free Base

>  <CAS> (910)
69975-86-6

>  <URL> (910)
http://www.selleckchem.com/products/doxofylline.html

$$$$
isovaleramide.cdx
csChFnd80/12251915142D

  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> (911)
911

>  <Formula> (911)
C5H11NO

>  <MolWeight> (911)
101.14694

>  <Cat> (911)
S4116

>  <Name> (911)
Isovaleramide

>  <Synonyms> (911)
N/A

>  <Target> (911)
Dehydrogenase

>  <Form> (911)
Free Base

>  <CAS> (911)
541-46-8

>  <URL> (911)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/12251915142D

 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
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    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0454    1.6993    0.0000 N   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
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   10.8382    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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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C12H9N3O5

>  <MolWeight> (912)
275.21696

>  <Cat> (912)
S4182

>  <Name> (912)
Nifuroxazide

>  <Synonyms> (912)
N/A

>  <Target> (912)
STAT

>  <Form> (912)
Free Base

>  <CAS> (912)
965-52-6

>  <URL> (912)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
penfluridol.cdx
csChFnd80/12251915142D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7955    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  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 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
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
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 29 33  2  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C28H27ClF5NO

>  <MolWeight> (913)
523.965096

>  <Cat> (913)
S4151

>  <Name> (913)
Penfluridol

>  <Synonyms> (913)
TLP-607

>  <Target> (913)
Dopamine Receptor

>  <Form> (913)
Free Base

>  <CAS> (913)
26864-56-2

>  <URL> (913)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Trometamol.cdx
csChFnd80/12251915142D

  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
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (914)
914

>  <Formula> (914)
C4H11NO3

>  <MolWeight> (914)
121.13504

>  <Cat> (914)
S4176

>  <Name> (914)
Trometamol

>  <Synonyms> (914)
N/A

>  <Target> (914)
COX

>  <Form> (914)
Free Base

>  <CAS> (914)
77-86-1

>  <URL> (914)
http://www.selleckchem.com/products/trometamol.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/12251915142D

 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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    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C16H19N3O4S

>  <MolWeight> (915)
349.40476

>  <Cat> (915)
S2693

>  <Name> (915)
Resminostat (RAS2410)

>  <Synonyms> (915)
4SC-201, BYK408740

>  <Target> (915)
HDAC

>  <Form> (915)
Free Base

>  <CAS> (915)
864814-88-0

>  <URL> (915)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/12251915142D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (916)
916

>  <Formula> (916)
C3H4N2S

>  <MolWeight> (916)
100.14226

>  <Cat> (916)
S4198

>  <Name> (916)
Aminothiazole

>  <Synonyms> (916)
N/A

>  <Target> (916)
Antifection

>  <Form> (916)
Free Base

>  <CAS> (916)
96-50-4

>  <URL> (916)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Bemegride.cdx
csChFnd80/12251915142D

 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
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.1797    0.0000 N   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
  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
  1  7  2  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (917)
917

>  <Formula> (917)
C8H13NO2

>  <MolWeight> (917)
155.19432

>  <Cat> (917)
S4197

>  <Name> (917)
Bemegride

>  <Synonyms> (917)
N/A

>  <Target> (917)
GABA Receptor

>  <Form> (917)
Free Base

>  <CAS> (917)
64-65-3

>  <URL> (917)
http://www.selleckchem.com/products/bemegride.html

$$$$
Cepharanthine.cdx
csChFnd80/12251915142D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 33  1  0  0  0  0
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 38 40  1  0  0  0  0
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 43 44  2  0  0  0  0
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 47 43  1  0  0  0  0
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 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (918)
918

>  <Formula> (918)
C37H38N2O6

>  <MolWeight> (918)
606.70742

>  <Cat> (918)
S4238

>  <Name> (918)
Cepharanthine

>  <Synonyms> (918)
N/A

>  <Target> (918)
TNF-alpha

>  <Form> (918)
Free Base

>  <CAS> (918)
481-49-2

>  <URL> (918)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Doxylamine succinate.cdx
csChFnd80/12251915142D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0678    2.1024    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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 13  8  1  0  0  0  0
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  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (919)
919

>  <Formula> (919)
C21H28N2O5

>  <MolWeight> (919)
388.45742

>  <Cat> (919)
S4240

>  <Name> (919)
Doxylamine Succinate

>  <Synonyms> (919)
N/A

>  <Target> (919)
Histamine Receptor

>  <Form> (919)
Succinate

>  <CAS> (919)
562-10-7

>  <URL> (919)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/12251915142D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (920)
920

>  <Formula> (920)
C26H30ClN3O6

>  <MolWeight> (920)
515.9859

>  <Cat> (920)
S4181

>  <Name> (920)
Nicardipine HCl

>  <Synonyms> (920)
N/A

>  <Target> (920)
Calcium Channel

>  <Form> (920)
Hydrochloride

>  <CAS> (920)
54527-84-3

>  <URL> (920)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/12251915142D

 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
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    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (921)
921

>  <Formula> (921)
C11H12ClN5

>  <MolWeight> (921)
249.69948

>  <Cat> (921)
S4235

>  <Name> (921)
Phenazopyridine HCl

>  <Synonyms> (921)
N/A

>  <Target> (921)
Sodium Channel

>  <Form> (921)
Hydrochloride

>  <CAS> (921)
136-40-3

>  <URL> (921)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
teriflunomide.cdx
csChFnd80/12251915142D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (922)
922

>  <Formula> (922)
C12H9F3N2O2

>  <MolWeight> (922)
270.2072696

>  <Cat> (922)
S4169

>  <Name> (922)
Teriflunomide

>  <Synonyms> (922)
N/A

>  <Target> (922)
Dehydrogenase,Immunology & Inflammation

>  <Form> (922)
Free Base

>  <CAS> (922)
108605-62-5

>  <URL> (922)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/12251915142D

 41 42  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0  0  0  0
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 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
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  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> (923)
923

>  <Formula> (923)
C31H53ClN2O5S

>  <MolWeight> (923)
601.28092

>  <Cat> (923)
S4216

>  <Name> (923)
Valnemulin HCl

>  <Synonyms> (923)
N/A

>  <Target> (923)
Antifection

>  <Form> (923)
Hydrochloride

>  <CAS> (923)
133868-46-9

>  <URL> (923)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/12251915142D

 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
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    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
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 16  8  1  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> (924)
924

>  <Formula> (924)
C22H17N3O6

>  <MolWeight> (924)
419.38688

>  <Cat> (924)
S4920

>  <Name> (924)
b-AP15

>  <Synonyms> (924)
N/A

>  <Target> (924)
DUB

>  <Form> (924)
Free Base

>  <CAS> (924)
1009817-63-3

>  <URL> (924)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Diminazene aceturate.cdx
csChFnd80/12251915142D

 37 36  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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
 24 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
 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (925)
925

>  <Formula> (925)
C22H29N9O6

>  <MolWeight> (925)
515.52236

>  <Cat> (925)
S4104

>  <Name> (925)
Diminazene Aceturate

>  <Synonyms> (925)
N/A

>  <Target> (925)
Others

>  <Form> (925)
Aceturate

>  <CAS> (925)
908-54-3

>  <URL> (925)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Droperidol.cdx
csChFnd80/12251915142D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (926)
926

>  <Formula> (926)
C22H22FN3O2

>  <MolWeight> (926)
379.4273832

>  <Cat> (926)
S4096

>  <Name> (926)
Droperidol

>  <Synonyms> (926)
N/A

>  <Target> (926)
Dopamine Receptor

>  <Form> (926)
Free Base

>  <CAS> (926)
548-73-2

>  <URL> (926)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C24H28N2O7S2

>  <MolWeight> (927)
520.61832

>  <Cat> (927)
S4102

>  <Name> (927)
Eprosartan Mesylate

>  <Synonyms> (927)
N/A

>  <Target> (927)
RAAS

>  <Form> (927)
Mesylate

>  <CAS> (927)
144143-96-4 

>  <URL> (927)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (928)
928

>  <Formula> (928)
C15H21ClN2O2

>  <MolWeight> (928)
296.79244

>  <Cat> (928)
S4090

>  <Name> (928)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (928)
N/A

>  <Target> (928)
Phospholipase (e.g. PLA)

>  <Form> (928)
Hydrochloride

>  <CAS> (928)
5053-08-7, 5053-06-5(free base)

>  <URL> (928)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/12251915142D

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 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
 39 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
 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> (929)
929

>  <Formula> (929)
C46H60N2O10

>  <MolWeight> (929)
800.976

>  <Cat> (929)
S4091

>  <Name> (929)
Ifenprodil Tartrate

>  <Synonyms> (929)
N/A

>  <Target> (929)
NMDAR

>  <Form> (929)
Tartrate

>  <CAS> (929)
23210-58-4

>  <URL> (929)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/12251915142D

 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
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  5  2  0  0  0  0
  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (930)
930

>  <Formula> (930)
C18H30ClNO3

>  <MolWeight> (930)
343.8887

>  <Cat> (930)
S4085

>  <Name> (930)
Levobetaxolol HCl

>  <Synonyms> (930)
N/A

>  <Target> (930)
Adrenergic Receptor

>  <Form> (930)
Hydrochloride

>  <CAS> (930)
116209-55-3, 93221-48-8(free base)

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

$$$$
lomerizine hydrochloride.cdx
csChFnd80/12251915142D

 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> (931)
931

>  <Formula> (931)
C27H32Cl2F2N2O3

>  <MolWeight> (931)
541.4573864

>  <Cat> (931)
S4084

>  <Name> (931)
Lomerizine 2HCl

>  <Synonyms> (931)
N/A

>  <Target> (931)
Calcium Channel

>  <Form> (931)
Dihydrochloride

>  <CAS> (931)
101477-54-7, 101477-55-8(free base)

>  <URL> (931)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/12251915142D

 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
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (932)
932

>  <Formula> (932)
C22H24ClN3O5

>  <MolWeight> (932)
445.89606

>  <Cat> (932)
S4086

>  <Name> (932)
Loxapine Succinate

>  <Synonyms> (932)
N/A

>  <Target> (932)
5-HT Receptor,Dopamine Receptor

>  <Form> (932)
Succinate

>  <CAS> (932)
27833-64-3

>  <URL> (932)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/12251915142D

 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> (933)
933

>  <Formula> (933)
C9H7NO4

>  <MolWeight> (933)
193.15618

>  <Cat> (933)
S4921

>  <Name> (933)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (933)
N/A

>  <Target> (933)
Tyrosinase,p97,Syk,Src

>  <Form> (933)
Free Base

>  <CAS> (933)
1485-00-3

>  <URL> (933)
http://www.selleckchem.com/products/mdbn.html

$$$$
Azaperone.cdx
csChFnd80/12251915142D

 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> (934)
934

>  <Formula> (934)
C19H22FN3O

>  <MolWeight> (934)
327.3958832

>  <Cat> (934)
S4219

>  <Name> (934)
Azaperone

>  <Synonyms> (934)
N/A

>  <Target> (934)
Dopamine Receptor

>  <Form> (934)
Free Base

>  <CAS> (934)
1649-18-9

>  <URL> (934)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzbromarone .cdx
csChFnd80/12251915142D

 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> (935)
935

>  <Formula> (935)
C17H12Br2O3

>  <MolWeight> (935)
424.08338

>  <Cat> (935)
S4221

>  <Name> (935)
Benzbromarone

>  <Synonyms> (935)
N/A

>  <Target> (935)
P450 (e.g. CYP17)

>  <Form> (935)
Free Base

>  <CAS> (935)
3562-84-3

>  <URL> (935)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/12251915142D

 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> (936)
936

>  <Formula> (936)
C27H42ClNO2

>  <MolWeight> (936)
448.08088

>  <Cat> (936)
S4162

>  <Name> (936)
Benzethonium chloride

>  <Synonyms> (936)
N/A

>  <Target> (936)
AChR

>  <Form> (936)
Chloride

>  <CAS> (936)
121-54-0

>  <URL> (936)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
mevastatin.cdx
csChFnd80/12251915142D

 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> (937)
937

>  <Formula> (937)
C23H34O5

>  <MolWeight> (937)
390.51306

>  <Cat> (937)
S4223

>  <Name> (937)
Mevastatin

>  <Synonyms> (937)
N/A

>  <Target> (937)
HMG-CoA Reductase

>  <Form> (937)
Free Base

>  <CAS> (937)
73573-88-3

>  <URL> (937)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/12251915142D

 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> (938)
938

>  <Formula> (938)
C11H18ClNO

>  <MolWeight> (938)
215.71972

>  <Cat> (938)
S4225

>  <Name> (938)
Mexiletine HCl

>  <Synonyms> (938)
N/A

>  <Target> (938)
Sodium Channel

>  <Form> (938)
Hydrochloride

>  <CAS> (938)
1267397

>  <URL> (938)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/12251915142D

 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> (939)
939

>  <Formula> (939)
C35H35ClNNaO3S

>  <MolWeight> (939)
608.16507

>  <Cat> (939)
S4211

>  <Name> (939)
Montelukast Sodium

>  <Synonyms> (939)
N/A

>  <Target> (939)
LTR

>  <Form> (939)
Sodium Salt

>  <CAS> (939)
151767-02-1

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

$$$$
pheniramine maleate .cdx
csChFnd80/12251915142D

 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> (940)
940

>  <Formula> (940)
C20H24N2O4

>  <MolWeight> (940)
356.41556

>  <Cat> (940)
S4045

>  <Name> (940)
Pheniramine Maleate

>  <Synonyms> (940)
N/A

>  <Target> (940)
Histamine Receptor

>  <Form> (940)
Maleate

>  <CAS> (940)
132-20-7

>  <URL> (940)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Tolperisone HCl.cdx
csChFnd80/12251915142D

 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> (941)
941

>  <Formula> (941)
C16H24ClNO

>  <MolWeight> (941)
281.82086

>  <Cat> (941)
S4200

>  <Name> (941)
Tolperisone HCl

>  <Synonyms> (941)
N/A

>  <Target> (941)
Sodium Channel

>  <Form> (941)
Hydrochloride

>  <CAS> (941)
3644-61-9

>  <URL> (941)
http://www.selleckchem.com/products/tolperisone-hcl.html

$$$$
Bromfenac sodium.cdx
csChFnd80/12251915142D

 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> (942)
942

>  <Formula> (942)
C15H11BrNNaO3

>  <MolWeight> (942)
356.14651

>  <Cat> (942)
S4248

>  <Name> (942)
Bromfenac Sodium

>  <Synonyms> (942)
N/A

>  <Target> (942)
COX

>  <Form> (942)
Sodium Salt

>  <CAS> (942)
91714-93-1

>  <URL> (942)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/12251915142D

 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> (943)
943

>  <Formula> (943)
C9H10O4

>  <MolWeight> (943)
182.1733

>  <Cat> (943)
S4249

>  <Name> (943)
Flopropione

>  <Synonyms> (943)
N/A

>  <Target> (943)
5-HT Receptor

>  <Form> (943)
Free Base

>  <CAS> (943)
2295-58-1

>  <URL> (943)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/12251915142D

 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> (944)
944

>  <Formula> (944)
C9H12ClNR

>  <MolWeight> (944)
169.65128

>  <Cat> (944)
S4246

>  <Name> (944)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (944)
N/A

>  <Target> (944)
MAO

>  <Form> (944)
Hydrochloride

>  <CAS> (944)
4548-34-9

>  <URL> (944)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Phenothiazine.cdx
csChFnd80/12251915142D

 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> (945)
945

>  <Formula> (945)
C12H9NS

>  <MolWeight> (945)
199.27156

>  <Cat> (945)
S4251

>  <Name> (945)
Phenothiazine

>  <Synonyms> (945)
N/A

>  <Target> (945)
Dopamine Receptor

>  <Form> (945)
Free Base

>  <CAS> (945)
92-84-2

>  <URL> (945)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/12251915142D

 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
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    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> (946)
946

>  <Formula> (946)
C16H16ClN3

>  <MolWeight> (946)
285.77134

>  <Cat> (946)
S4253

>  <Name> (946)
Epinastine HCl

>  <Synonyms> (946)
N/A

>  <Target> (946)
Histamine Receptor

>  <Form> (946)
Hydrochloride

>  <CAS> (946)
108929-04-0

>  <URL> (946)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/12251915142D

 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> (947)
947

>  <Formula> (947)
C21H27Cl2N3

>  <MolWeight> (947)
392.36518

>  <Cat> (947)
S1245

>  <Name> (947)
Latrepirdine 2HCl

>  <Synonyms> (947)
Dimebolin

>  <Target> (947)
GluR

>  <Form> (947)
Dihydrochloride

>  <CAS> (947)
97657-92-6

>  <URL> (947)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Daidzin.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    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
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    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
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
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 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
 19 20  1  0  0  0  0
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 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
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (948)
948

>  <Formula> (948)
C21H20O9

>  <MolWeight> (948)
416.3781

>  <Cat> (948)
S2289

>  <Name> (948)
Daidzin

>  <Synonyms> (948)
N/A

>  <Target> (948)
Others

>  <Form> (948)
Free Base

>  <CAS> (948)
552-66-9

>  <URL> (948)
http://www.selleckchem.com/products/Daidzin.html

$$$$
OC000459.cdx
csChFnd80/12251915142D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    8.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8686    7.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012    9.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   10.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4740    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  2  0  0  0  0
  9  5  1  0  0  0  0
  8 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
 12 14  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (949)
949

>  <Formula> (949)
C21H17FN2O2

>  <MolWeight> (949)
348.3702832

>  <Cat> (949)
S2822

>  <Name> (949)
OC000459

>  <Synonyms> (949)
N/A

>  <Target> (949)
GPR
GPR

>  <Form> (949)
Free Base

>  <CAS> (949)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (949)
http://www.selleckchem.com/products/oc000459.html

$$$$
Verapamil HCl.cdx
csChFnd80/12251915142D

 34 34  0  0  0  0  0  0  0  0999 V2000
   21.2469    3.4392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  8  1  0  0  0  0
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 21 23  1  0  0  0  0
 18 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
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (950)
950

>  <Formula> (950)
C27H39ClN2O4

>  <MolWeight> (950)
491.06256

>  <Cat> (950)
S4202

>  <Name> (950)
Verapamil HCl

>  <Synonyms> (950)
N/A

>  <Target> (950)
Calcium Channel

>  <Form> (950)
Hydrochloride

>  <CAS> (950)
152-11-4

>  <URL> (950)
http://www.selleckchem.com/products/verapami-hcl.html

$$$$
VX-745.cdx
csChFnd80/12251915142D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (951)
951

>  <Formula> (951)
C19H9Cl2F2N3OS

>  <MolWeight> (951)
436.2620664

>  <Cat> (951)
S1458

>  <Name> (951)
VX-745

>  <Synonyms> (951)
N/A

>  <Target> (951)
p38 MAPK 

>  <Form> (951)
Free Base

>  <CAS> (951)
209410-46-8

>  <URL> (951)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/12251915142D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (952)
952

>  <Formula> (952)
C13H16N6O4

>  <MolWeight> (952)
320.30394

>  <Cat> (952)
S1117

>  <Name> (952)
Triciribine

>  <Synonyms> (952)
N/A

>  <Target> (952)
Akt

>  <Form> (952)
Free Base

>  <CAS> (952)
35943-35-2

>  <URL> (952)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/12251915142D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (953)
953

>  <Formula> (953)
C23H32Cl3N3O

>  <MolWeight> (953)
472.87868

>  <Cat> (953)
S4255

>  <Name> (953)
Quinacrine 2HCl

>  <Synonyms> (953)
N/A

>  <Target> (953)
Phospholipase (e.g. PLA)

>  <Form> (953)
Dihydrochloride

>  <CAS> (953)
25329

>  <URL> (953)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/12251915142D

 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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  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (954)
954

>  <Formula> (954)
C8H7NO2S

>  <MolWeight> (954)
181.21168

>  <Cat> (954)
S2930

>  <Name> (954)
Pifithrin-¦Ì

>  <Synonyms> (954)
NSC 303580, PFT¦Ì

>  <Target> (954)
p53

>  <Form> (954)
Free Base

>  <CAS> (954)
64984-31-2

>  <URL> (954)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/12251915142D

 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
    1.2165    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8578    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2910    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5033    0.2794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7984    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  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 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (955)
955

>  <Formula> (955)
C20H23ClN2O4

>  <MolWeight> (955)
390.86062

>  <Cat> (955)
S1816

>  <Name> (955)
Chlorpheniramine Maleate

>  <Synonyms> (955)
Piriton

>  <Target> (955)
Histamine Receptor

>  <Form> (955)
Maleate

>  <CAS> (955)
113-92-8

>  <URL> (955)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/12251915142D

 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
    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
    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> (956)
956

>  <Formula> (956)
C8H10FN3O3S

>  <MolWeight> (956)
247.2467032

>  <Cat> (956)
S1704

>  <Name> (956)
Emtricitabine

>  <Synonyms> (956)
Atripla

>  <Target> (956)
Reverse Transcriptase

>  <Form> (956)
Free Base

>  <CAS> (956)
143491-57-0

>  <URL> (956)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Nisoldipine.cdx
csChFnd80/12251915142D

 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
    8.4955    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    3.2273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4354    4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    2.5273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9204    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (957)
957

>  <Formula> (957)
C20H24N2O6

>  <MolWeight> (957)
388.41436

>  <Cat> (957)
S1748

>  <Name> (957)
Nisoldipine

>  <Synonyms> (957)
Zadipina

>  <Target> (957)
Calcium Channel

>  <Form> (957)
Free Base

>  <CAS> (957)
63675-72-9

>  <URL> (957)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/12251915142D

 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
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1904    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 N   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
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5303    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.4273    3.9707    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
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    0.0000    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5303    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9488    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3653    8.3854    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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 52 53  2  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (958)
958

>  <Formula> (958)
C43H58N4O12

>  <MolWeight> (958)
822.94022

>  <Cat> (958)
S1764

>  <Name> (958)
Rifampin

>  <Synonyms> (958)
Rifampicin

>  <Target> (958)
DNA/RNA Synthesis

>  <Form> (958)
Free Base

>  <CAS> (958)
13292-46-1

>  <URL> (958)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/12251915142D

 63 68  0  0  0  0  0  0  0  0999 V2000
    9.4777    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 51  1  1  0  0  0
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 59 60  1  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (959)
959

>  <Formula> (959)
C47H64N4O12

>  <MolWeight> (959)
877.03066

>  <Cat> (959)
S1760

>  <Name> (959)
Rifapentine

>  <Synonyms> (959)
Cyclopentylrifampicin

>  <Target> (959)
DNA/RNA Synthesis

>  <Form> (959)
Free Base

>  <CAS> (959)
61379-65-5

>  <URL> (959)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/12251915142D

 32 36  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
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M  END
>  <Mol_ID> (960)
960

>  <Formula> (960)
C24H32O4S

>  <MolWeight> (960)
416.57348

>  <Cat> (960)
S4054

>  <Name> (960)
spironolactone

>  <Synonyms> (960)
N/A

>  <Target> (960)
Androgen Receptor

>  <Form> (960)
Free Base

>  <CAS> (960)
19000

>  <URL> (960)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (961)
961

>  <Formula> (961)
C15H12O7

>  <MolWeight> (961)
304.25158

>  <Cat> (961)
S2366

>  <Name> (961)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (961)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (961)
VEGFR

>  <Form> (961)
Free Base

>  <CAS> (961)
480-18-2

>  <URL> (961)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/12251915142D

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    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
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   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
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  5  6  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
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (962)
962

>  <Formula> (962)
C21H25N

>  <MolWeight> (962)
291.4299

>  <Cat> (962)
S1725

>  <Name> (962)
Terbinafine

>  <Synonyms> (962)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (962)
Antifection

>  <Form> (962)
Free Base

>  <CAS> (962)
91161-71-6

>  <URL> (962)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/12251915142D

 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
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   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  7  2  0  0  0  0
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  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> (963)
963

>  <Formula> (963)
C16H22ClN5O2

>  <MolWeight> (963)
351.83118

>  <Cat> (963)
S4257

>  <Name> (963)
Alizapride hydrochloride

>  <Synonyms> (963)
N/A

>  <Target> (963)
Dopamine Receptor

>  <Form> (963)
hydrochloride

>  <CAS> (963)
59338-87-3

>  <URL> (963)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Diacerein.cdx
csChFnd80/12251915142D

 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
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    7.2662    1.3951    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
  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
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 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
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 10 20  2  0  0  0  0
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M  END
>  <Mol_ID> (964)
964

>  <Formula> (964)
C19H12O8

>  <MolWeight> (964)
368.29378

>  <Cat> (964)
S4267

>  <Name> (964)
Diacerein

>  <Synonyms> (964)
N/A

>  <Target> (964)
IL Receptor

>  <Form> (964)
Free Base

>  <CAS> (964)
13739-02-1

>  <URL> (964)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/12251915142D

 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
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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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M  END
>  <Mol_ID> (965)
965

>  <Formula> (965)
C25H32F3N3O4

>  <MolWeight> (965)
495.5344896

>  <Cat> (965)
S1613

>  <Name> (965)
Silodosin

>  <Synonyms> (965)
N/A

>  <Target> (965)
Adrenergic Recepto

>  <Form> (965)
Free Base

>  <CAS> (965)
160970-54-7

>  <URL> (965)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/12251915142D

 36 38  0  0  0  0  0  0  0  0999 V2000
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  4  5  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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 29 33  2  0  0  0  0
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  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (966)
966

>  <Formula> (966)
C22H29FN3O9P

>  <MolWeight> (966)
529.4525242

>  <Cat> (966)
S2794

>  <Name> (966)
Sofosbuvir(PSI-7977)

>  <Synonyms> (966)
N/A

>  <Target> (966)
DNA/RNA Synthesis

>  <Form> (966)
Free Base

>  <CAS> (966)
1190307-88-0

>  <URL> (966)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/12251915142D

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 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (967)
967

>  <Formula> (967)
C36H53N7O6

>  <MolWeight> (967)
679.84932

>  <Cat> (967)
S1538

>  <Name> (967)
Telaprevir (VX-950)

>  <Synonyms> (967)
LY-570310, MP-424

>  <Target> (967)
HCV Protease

>  <Form> (967)
Free Base

>  <CAS> (967)
402957-28-2

>  <URL> (967)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/12251915142D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (968)
968

>  <Formula> (968)
C46H58Cl2N4O18

>  <MolWeight> (968)
1025.87472

>  <Cat> (968)
S4163

>  <Name> (968)
Doxycycline hyclate

>  <Synonyms> (968)
N/A

>  <Target> (968)
MMP

>  <Form> (968)
hyclate

>  <CAS> (968)
24390-14-5

>  <URL> (968)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (969)
969

>  <Formula> (969)
C36H35ClF3N7O6

>  <MolWeight> (969)
754.1546096

>  <Cat> (969)
S2173

>  <Name> (969)
LX1606 hippurate

>  <Synonyms> (969)
Telotristat Etiprate

>  <Target> (969)
Hydroxylase

>  <Form> (969)
Hippuric acid

>  <CAS> (969)
11137608-69-5

>  <URL> (969)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (970)
970

>  <Formula> (970)
C53H66N4O20

>  <MolWeight> (970)
1079.10594

>  <Cat> (970)
S4269

>  <Name> (970)
Vinorelbine Tartrate

>  <Synonyms> (970)
N/A

>  <Target> (970)
Microtubule Associated

>  <Form> (970)
Tartrate

>  <CAS> (970)
125317-39-7

>  <URL> (970)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/12251915142D

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    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 13 18  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
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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> (971)
971

>  <Formula> (971)
C25H35ClN4O2S

>  <MolWeight> (971)
491.089

>  <Cat> (971)
S4900

>  <Name> (971)
Tenovin-6

>  <Synonyms> (971)
N/A

>  <Target> (971)
p53,Sirtuin

>  <Form> (971)
Free Base

>  <CAS> (971)
1011557-82-6

>  <URL> (971)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/12251915142D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8371   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    7.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9263    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 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  2  0  0  0  0
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 15 11  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  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  6  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
 31 34  1  0  0  0  0
 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> (972)
972

>  <Formula> (972)
C29H32ClF3N2O3

>  <MolWeight> (972)
549.0241896

>  <Cat> (972)
S2160

>  <Name> (972)
Almorexant HCl

>  <Synonyms> (972)
N/A

>  <Target> (972)
OX Receptor

>  <Form> (972)
Hydrochloride

>  <CAS> (972)
913358-93-7

>  <URL> (972)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/12251915142D

 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
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (973)
973

>  <Formula> (973)
C46H58N4O14S

>  <MolWeight> (973)
923.03612

>  <Cat> (973)
S1241

>  <Name> (973)
Vincristine Sulfate

>  <Synonyms> (973)
Leurocristine

>  <Target> (973)
Microtubule Associ

>  <Form> (973)
Free Base

>  <CAS> (973)
2068-78-2

>  <URL> (973)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/12251915142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3095    2.5958    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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 14  1  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
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C16H18N4O3S

>  <MolWeight> (974)
346.40412

>  <Cat> (974)
S4212

>  <Name> (974)
Tenatoprazole

>  <Synonyms> (974)
N/A

>  <Target> (974)
Proton Pump

>  <Form> (974)
Free Base

>  <CAS> (974)
113712-98-4

>  <URL> (974)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/12251915142D

 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
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    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (975)
975

>  <Formula> (975)
C19H20F3IN2O5S

>  <MolWeight> (975)
572.3371796

>  <Cat> (975)
S1089

>  <Name> (975)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (975)
BAY 869766

>  <Target> (975)
MEK

>  <Form> (975)
Free Base

>  <CAS> (975)
923032-37-5

>  <URL> (975)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/12251915142D

 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
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 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> (976)
976

>  <Formula> (976)
C12H17Cl2NO3

>  <MolWeight> (976)
294.17428

>  <Cat> (976)
S4280

>  <Name> (976)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (976)
N/A

>  <Target> (976)
Transferase

>  <Form> (976)
Hydrochloride

>  <CAS> (976)
3685-84-5

>  <URL> (976)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/12251915142D

 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
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 25 36  2  0  0  0  0
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 41 24  1  0  0  0  0
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 43 44  1  0  0  0  0
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 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (977)
977

>  <Formula> (977)
C33H49N3O7S2

>  <MolWeight> (977)
663.88806

>  <Cat> (977)
S4282

>  <Name> (977)
Nelfinavir Mesylate

>  <Synonyms> (977)
N/A

>  <Target> (977)
HIV Protease

>  <Form> (977)
Mesylate

>  <CAS> (977)
159989-65-8

>  <URL> (977)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/12251915142D

 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
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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  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> (978)
978

>  <Formula> (978)
C16H25ClN2O3

>  <MolWeight> (978)
328.8343

>  <Cat> (978)
S4278

>  <Name> (978)
Carteolol HCl

>  <Synonyms> (978)
N/A

>  <Target> (978)
Adrenergic Receptor

>  <Form> (978)
Hydrochloride

>  <CAS> (978)
51781-21-6

>  <URL> (978)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/12251915142D

 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
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    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
    7.2746    4.9000    0.0000 H   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
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   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
   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
  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  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
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 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> (979)
979

>  <Formula> (979)
C21H22Cl2N2O8

>  <MolWeight> (979)
501.31398

>  <Cat> (979)
S4279

>  <Name> (979)
Demeclocycline HCl

>  <Synonyms> (979)
N/A

>  <Target> (979)
Antifection

>  <Form> (979)
Hydrochloride

>  <CAS> (979)
64-73-3

>  <URL> (979)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/12251915142D

 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
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    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  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  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
  1 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  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (980)
980

>  <Formula> (980)
C20H22ClN

>  <MolWeight> (980)
311.84838

>  <Cat> (980)
S4283

>  <Name> (980)
Cyclobenzaprine HCl

>  <Synonyms> (980)
N/A

>  <Target> (980)
5-HT Receptor

>  <Form> (980)
Hydrochloride

>  <CAS> (980)
6202-23-9

>  <URL> (980)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/12251915142D

 82 88  0  0  0  0  0  0  0  0999 V2000
    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   14.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4584   13.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8711   17.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3937    4.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6578   18.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   19.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2331   18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8960   20.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (981)
981

>  <Formula> (981)
C58H73N7O17

>  <MolWeight> (981)
1140.23692

>  <Cat> (981)
S4286

>  <Name> (981)
Anidulafungin (LY303366)

>  <Synonyms> (981)
N/A

>  <Target> (981)
Antifection

>  <Form> (981)
Free Base

>  <CAS> (981)
166663-25-8

>  <URL> (981)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Chloroambucil.cdx
csChFnd80/12251915142D

 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
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    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
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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> (982)
982

>  <Formula> (982)
C14H19Cl2NO2

>  <MolWeight> (982)
304.21216

>  <Cat> (982)
S4288

>  <Name> (982)
Chloroambucil

>  <Synonyms> (982)
Chlorambucil

>  <Target> (982)
DNA/RNA Synthesis

>  <Form> (982)
Free Base

>  <CAS> (982)
305-03-3

>  <URL> (982)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/12251915142D

 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
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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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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (983)
983

>  <Formula> (983)
C18H30ClN3O5

>  <MolWeight> (983)
403.9009

>  <Cat> (983)
S4277

>  <Name> (983)
Bambuterol HCl

>  <Synonyms> (983)
N/A

>  <Target> (983)
Adrenergic Receptor

>  <Form> (983)
Hydrochloride

>  <CAS> (983)
81732-46-9

>  <URL> (983)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/12251915142D

 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> (984)
984

>  <Formula> (984)
C17H21ClN2S

>  <MolWeight> (984)
320.88004

>  <Cat> (984)
S4293

>  <Name> (984)
Promethazine HCl

>  <Synonyms> (984)
N/A

>  <Target> (984)
Histamine Receptor

>  <Form> (984)
Hydrochloride

>  <CAS> (984)
58-33-3

>  <URL> (984)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/12251915142D

 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> (985)
985

>  <Formula> (985)
C14H23Cl2N3O2

>  <MolWeight> (985)
336.25732

>  <Cat> (985)
S4289

>  <Name> (985)
MetoclopraMide HCl

>  <Synonyms> (985)
N/A

>  <Target> (985)
Dopamine Receptor

>  <Form> (985)
Hydrochloride

>  <CAS> (985)
7232-21-5

>  <URL> (985)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/12251915142D

 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> (986)
986

>  <Formula> (986)
C21H28ClNO

>  <MolWeight> (986)
345.90612

>  <Cat> (986)
S4292

>  <Name> (986)
Diphenidol HCl

>  <Synonyms> (986)
N/A

>  <Target> (986)
AChR

>  <Form> (986)
Hydrochloride

>  <CAS> (986)
3254-89-5

>  <URL> (986)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Digoxin .cdx
csChFnd80/12251915142D

 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
  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
 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> (987)
987

>  <Formula> (987)
C41H64O14

>  <MolWeight> (987)
780.93846

>  <Cat> (987)
S4290

>  <Name> (987)
Digoxin

>  <Synonyms> (987)
N/A

>  <Target> (987)
Sodium Channel

>  <Form> (987)
Free Base

>  <CAS> (987)
20830-75-5

>  <URL> (987)
http://www.selleckchem.com/products/digoxin.html

$$$$
Dicoumarol.cdx
csChFnd80/12251915142D

 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> (988)
988

>  <Formula> (988)
C19H12O6

>  <MolWeight> (988)
336.29498

>  <Cat> (988)
S4299

>  <Name> (988)
Dicoumarol

>  <Synonyms> (988)
Dicumarol

>  <Target> (988)
Others

>  <Form> (988)
Free Base

>  <CAS> (988)
66-76-2

>  <URL> (988)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/12251915142D

 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> (989)
989

>  <Formula> (989)
C13H22ClN3O

>  <MolWeight> (989)
271.78628

>  <Cat> (989)
S4294

>  <Name> (989)
Procainamide HCl

>  <Synonyms> (989)
N/A

>  <Target> (989)
Sodium Channel

>  <Form> (989)
Hydrochloride

>  <CAS> (989)
614-39-1

>  <URL> (989)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/12251915142D

 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> (990)
990

>  <Formula> (990)
C19H25ClN2O3

>  <MolWeight> (990)
364.8664

>  <Cat> (990)
S4291

>  <Name> (990)
Labetalol HCl

>  <Synonyms> (990)
N/A

>  <Target> (990)
Adrenergic Receptor

>  <Form> (990)
Hydrochloride

>  <CAS> (990)
32780-64-6

>  <URL> (990)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/12251915142D

 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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 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> (991)
991

>  <Formula> (991)
C14H10Cl2NNaO2

>  <MolWeight> (991)
318.13047

>  <Cat> (991)
S4295

>  <Name> (991)
Meclofenamate sodium

>  <Synonyms> (991)
N/A

>  <Target> (991)
COX

>  <Form> (991)
Sodium Salt

>  <CAS> (991)
6385-02-0

>  <URL> (991)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/12251915142D

 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
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 10 11  2  0  0  0  0
 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> (992)
992

>  <Formula> (992)
C17H17ClF6N2O

>  <MolWeight> (992)
414.7730992

>  <Cat> (992)
S4420

>  <Name> (992)
Mefloquine HCl

>  <Synonyms> (992)
N/A

>  <Target> (992)
Antifection

>  <Form> (992)
Hydrochloride

>  <CAS> (992)
51773-92-3

>  <URL> (992)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/12251915142D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3452    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7701    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4074    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701   11.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (993)
993

>  <Formula> (993)
C64H110N6O16

>  <MolWeight> (993)
1219.5888

>  <Cat> (993)
S2199

>  <Name> (993)
Aliskiren Hemifumarate

>  <Synonyms> (993)
N/A

>  <Target> (993)
RAAS

>  <Form> (993)
fumarate salt

>  <CAS> (993)
173334-58-2

>  <URL> (993)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/12251915142D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C27H31ClN2O6S

>  <MolWeight> (994)
547.06284

>  <Cat> (994)
S3037

>  <Name> (994)
Bepotastine Besilate

>  <Synonyms> (994)
N/A

>  <Target> (994)
Histamine Receptor

>  <Form> (994)
Besilate salt

>  <CAS> (994)
190786-44-8

>  <URL> (994)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/12251915142D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C24H25ClFN5O3

>  <MolWeight> (995)
485.9384032

>  <Cat> (995)
S1011

>  <Name> (995)
Afatinib (BIBW2992)

>  <Synonyms> (995)
N/A

>  <Target> (995)
EGFR

>  <Form> (995)
Free Base

>  <CAS> (995)
439081-18-2

>  <URL> (995)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/12251915142D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (996)
996

>  <Formula> (996)
C72H101N17O26

>  <MolWeight> (996)
1620.67064

>  <Cat> (996)
S1373

>  <Name> (996)
Daptomycin

>  <Synonyms> (996)
LY146032

>  <Target> (996)
Others

>  <Form> (996)
Free Base

>  <CAS> (996)
103060-53-3

>  <URL> (996)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C37H56F7N6O16P

>  <MolWeight> (997)
1004.8337234

>  <Cat> (997)
S3038

>  <Name> (997)
Fosaprepitant dimeglumine salt

>  <Synonyms> (997)
MK-0517

>  <Target> (997)
Others

>  <Form> (997)
dimeglumine salt

>  <CAS> (997)
265121-04-8

>  <URL> (997)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    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
  2 11  1  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 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 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (998)
998

>  <Formula> (998)
C22H26ClF2NO4

>  <MolWeight> (998)
441.8959464

>  <Cat> (998)
S1549

>  <Name> (998)
Nebivolol HCl

>  <Synonyms> (998)
N/A

>  <Target> (998)
Adrenergic Receptor

>  <Form> (998)
Hydrochloride

>  <CAS> (998)
152520-56-4

>  <URL> (998)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Ouabain Octahydrate.cdx
csChFnd80/12251915142D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.7027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3893    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    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  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  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 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (999)
999

>  <Formula> (999)
C29H60O20

>  <MolWeight> (999)
728.7747

>  <Cat> (999)
S4016

>  <Name> (999)
Ouabain

>  <Synonyms> (999)
N/A

>  <Target> (999)
Sodium Channel

>  <Form> (999)
Free Base

>  <CAS> (999)
630-60-4

>  <URL> (999)
http://www.selleckchem.com/products/ouabain.html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/12251915142D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  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
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Rosuvastatin Calcium

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HMG-CoA Reductase

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Calcium salt

>  <CAS> (1,000)
147098-20-2

>  <URL> (1,000)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/12251915142D

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>  <Formula> (1,001)
C17H18N6

>  <MolWeight> (1,001)
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>  <Cat> (1,001)
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>  <Name> (1,001)
Ruxolitinib (INCB018424)

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
JAK

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
941678-49-5

>  <URL> (1,001)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,002)
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>  <Formula> (1,002)
C56H87NO16

>  <MolWeight> (1,002)
1030.28708

>  <Cat> (1,002)
S1044

>  <Name> (1,002)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
mTOR

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
162635-04-3

>  <URL> (1,002)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/12251915142D

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  1  2  1  0  0  0  0
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  1  8  1  1  0  0  0
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 13 14  1  0  0  0  0
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 14 16  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
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,003)
1003

>  <Formula> (1,003)
C26H44O9

>  <MolWeight> (1,003)
500.62216

>  <Cat> (1,003)
S4297

>  <Name> (1,003)
Mupirocin

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
DNA/RNA Synthesis

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
12650-69-0

>  <URL> (1,003)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/12251915142D

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  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 29 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,004)
1004

>  <Formula> (1,004)
C25H31N7O6

>  <MolWeight> (1,004)
525.55694

>  <Cat> (1,004)
S2018

>  <Name> (1,004)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
FLT3

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
1291074-87-7

>  <URL> (1,004)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/12251915142D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020    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
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1005

>  <Formula> (1,005)
C14H16ClF2N3S

>  <MolWeight> (1,005)
331.8117464

>  <Cat> (1,005)
S4926

>  <Name> (1,005)
(R)-Nepicastat HCl

>  <Synonyms> (1,005)
RS-25560-198 HCl

>  <Target> (1,005)
Hydroxylase

>  <Form> (1,005)
Hydrochloride

>  <CAS> (1,005)
195881-94-8

>  <URL> (1,005)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/12251915142D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
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 20 15  1  0  0  0  0
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 14 24  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  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1006

>  <Formula> (1,006)
C21H32N3O5P

>  <MolWeight> (1,006)
437.469641

>  <Cat> (1,006)
S4143

>  <Name> (1,006)
Pentoxyverine Citrate

>  <Synonyms> (1,006)
Carbetapentane Citrate

>  <Target> (1,006)
AChR

>  <Form> (1,006)
Citrate

>  <CAS> (1,006)
23142-01-0

>  <URL> (1,006)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/12251915142D

 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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M  END
>  <Mol_ID> (1,007)
1007

>  <Formula> (1,007)
C18H29ClN2O

>  <MolWeight> (1,007)
324.88866

>  <Cat> (1,007)
S4061

>  <Name> (1,007)
Levobupivacaine HCl

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Sodium Channel

>  <Form> (1,007)
Hydrochloride

>  <CAS> (1,007)
27262-48-2

>  <URL> (1,007)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,008)
1008

>  <Formula> (1,008)
C15H13NO3

>  <MolWeight> (1,008)
255.26862

>  <Cat> (1,008)
S1646

>  <Name> (1,008)
Ketorolac

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
COX

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
74103-07-4

>  <URL> (1,008)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,009)
1009

>  <Formula> (1,009)
C29H38N4O6

>  <MolWeight> (1,009)
538.63522

>  <Cat> (1,009)
S2663

>  <Name> (1,009)
WAY-100635 Maleate

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
5-HT Receptor

>  <Form> (1,009)
Maleate

>  <CAS> (1,009)
1092679-51-0

>  <URL> (1,009)
http://www.selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,010)
1010

>  <Formula> (1,010)
C21H22Cl2FN5O

>  <MolWeight> (1,010)
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>  <Cat> (1,010)
S1068

>  <Name> (1,010)
Crizotinib (PF-02341066)

>  <Synonyms> (1,010)
N/A 

>  <Target> (1,010)
c-Met, ALK

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,010)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
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csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,011)
1011

>  <Formula> (1,011)
C29H36N6O6

>  <MolWeight> (1,011)
564.63274

>  <Cat> (1,011)
S2229

>  <Name> (1,011)
Eltrombopag olamine

>  <Synonyms> (1,011)
SB-497115-GR, SB497115

>  <Target> (1,011)
Thrombin

>  <Form> (1,011)
diolamine

>  <CAS> (1,011)
496775-62-3

>  <URL> (1,011)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
S4002.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,012)
1012

>  <Formula> (1,012)
C16H20F6N5O6P

>  <MolWeight> (1,012)
523.3240802

>  <Cat> (1,012)
S4002

>  <Name> (1,012)
Sitagliptin phosphate monohydrate

>  <Synonyms> (1,012)
MK-0431

>  <Target> (1,012)
DPP-4

>  <Form> (1,012)
phosphate &monohydrate

>  <CAS> (1,012)
654671-77-9

>  <URL> (1,012)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,013)
1013

>  <Formula> (1,013)
C32H34O10

>  <MolWeight> (1,013)
578.60636

>  <Cat> (1,013)
S2303

>  <Name> (1,013)
gossypol-Acetic acid

>  <Synonyms> (1,013)
Pogosin, AT101

>  <Target> (1,013)
Dehydrogenase

>  <Form> (1,013)
Acetate

>  <CAS> (1,013)
12542-36-8

>  <URL> (1,013)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,014)
1014

>  <Formula> (1,014)
C21H28Cl2N6O2

>  <MolWeight> (1,014)
467.39202

>  <Cat> (1,014)
S1096

>  <Name> (1,014)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
HDAC

>  <Form> (1,014)
Dihydrochloride

>  <CAS> (1,014)
875320-31-3

>  <URL> (1,014)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,015)
1015

>  <Formula> (1,015)
C27H27FN8O3

>  <MolWeight> (1,015)
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>  <Cat> (1,015)
S1056

>  <Name> (1,015)
AC480 (BMS-599626)

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
HER2

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
714971-09-2

>  <URL> (1,015)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,016)
1016

>  <Formula> (1,016)
C5H6N4OS

>  <MolWeight> (1,016)
170.19234

>  <Cat> (1,016)
S4504

>  <Name> (1,016)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
DNA/RNA Synthesis

>  <Form> (1,016)
Monohydrate

>  <CAS> (1,016)
6112-76-1

>  <URL> (1,016)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,017)
1017

>  <Formula> (1,017)
C22H18Cl2N8

>  <MolWeight> (1,017)
465.33792

>  <Cat> (1,017)
S1263

>  <Name> (1,017)
CHIR-99021 (CT99021)

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
GSK-3

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
252917-06-9

>  <URL> (1,017)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,018)
1018

>  <Formula> (1,018)
C21H20ClNO5

>  <MolWeight> (1,018)
401.8402

>  <Cat> (1,018)
S1230

>  <Name> (1,018)
Flavopiridol (Alvocidib)

>  <Synonyms> (1,018)
NSC 649890 HCl,HMR-1275

>  <Target> (1,018)
CDK

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
146426-40-6

>  <URL> (1,018)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,019)
1019

>  <Formula> (1,019)
C32H37NO8

>  <MolWeight> (1,019)
563.63808

>  <Cat> (1,019)
S1238

>  <Name> (1,019)
Tamoxifen

>  <Synonyms> (1,019)
10540-29-1

>  <Target> (1,019)
Estrogen/progestogen Receptor

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
ICI 46474

>  <URL> (1,019)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,020)
1020

>  <Formula> (1,020)
C46H60N4O13S

>  <MolWeight> (1,020)
909.0526

>  <Cat> (1,020)
S4505

>  <Name> (1,020)
Vinblastine sulfate

>  <Synonyms> (1,020)
NSC49842

>  <Target> (1,020)
Microtubule Associated

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
143-67-9

>  <URL> (1,020)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/12251915142D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,021)
1021

>  <Formula> (1,021)
C4H6N4O3S2

>  <MolWeight> (1,021)
222.24544

>  <Cat> (1,021)
S4506

>  <Name> (1,021)
Acetazolamide

>  <Synonyms> (1,021)
Diamox

>  <Target> (1,021)
Carbonic Anhydrase

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
59-66-5

>  <URL> (1,021)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Fenbufen.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,022)
1022

>  <Formula> (1,022)
C16H14O3

>  <MolWeight> (1,022)
254.28056

>  <Cat> (1,022)
S4526

>  <Name> (1,022)
Fenbufen

>  <Synonyms> (1,022)
Lederfen, CL-82204

>  <Target> (1,022)
COX

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
36330-85-5

>  <URL> (1,022)
http://www.selleckchem.com/products/fenbufen.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/12251915142D

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  8 13  2  0  0  0  0
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 11 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  6  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1023

>  <Formula> (1,023)
C20H19NO4

>  <MolWeight> (1,023)
337.36916

>  <Cat> (1,023)
S2857

>  <Name> (1,023)
(-)-MK 801 maleate

>  <Synonyms> (1,023)
C13737

>  <Target> (1,023)
GluR

>  <Form> (1,023)
maleate

>  <CAS> (1,023)
121917-57-5

>  <URL> (1,023)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/12251915142D

 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
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,024)
1024

>  <Formula> (1,024)
C20H19NO4

>  <MolWeight> (1,024)
337.36916

>  <Cat> (1,024)
S2876

>  <Name> (1,024)
(+)-MK 801 maleate

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
GluR

>  <Form> (1,024)
maleate

>  <CAS> (1,024)
77086-22-7

>  <URL> (1,024)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/12251915142D

 39 38  0  0  0  0  0  0  0  0999 V2000
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    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  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
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1025

>  <Formula> (1,025)
C23H36N4O10S2

>  <MolWeight> (1,025)
592.68274

>  <Cat> (1,025)
S4007

>  <Name> (1,025)
Pentamidine isethionate

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
Others

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
140-64-7

>  <URL> (1,025)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  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 14  1  6  0  0  0
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M  END
>  <Mol_ID> (1,026)
1026

>  <Formula> (1,026)
C17H18N3NaO3S

>  <MolWeight> (1,026)
367.39789

>  <Cat> (1,026)
S2233

>  <Name> (1,026)
Esomeprazole sodium

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
ATPase

>  <Form> (1,026)
Sodium salt

>  <CAS> (1,026)
161796-78-7

>  <URL> (1,026)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/12251915142D

 49 52  0  0  0  0  0  0  0  0999 V2000
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   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,027)
1027

>  <Formula> (1,027)
C34H36MgN6O6S2

>  <MolWeight> (1,027)
713.12124

>  <Cat> (1,027)
S1743

>  <Name> (1,027)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Proton Pump

>  <Form> (1,027)
Magnesium salt

>  <CAS> (1,027)
161973-10-0

>  <URL> (1,027)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Nitrofurantoin.cdx
csChFnd80/12251915142D

 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> (1,028)
1028

>  <Formula> (1,028)
C8H6N4O5

>  <MolWeight> (1,028)
238.15704

>  <Cat> (1,028)
S4536

>  <Name> (1,028)
Nitrofurantoin

>  <Synonyms> (1,028)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,028)
Antifection

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
67-20-9

>  <URL> (1,028)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Bithionol.cdx
csChFnd80/12251915142D

 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> (1,029)
1029

>  <Formula> (1,029)
C12H6Cl4O2S

>  <MolWeight> (1,029)
356.05184

>  <Cat> (1,029)
S4552

>  <Name> (1,029)
Bithionol

>  <Synonyms> (1,029)
Actamer

>  <Target> (1,029)
cAMP

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
97-18-7

>  <URL> (1,029)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/12251915142D

  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> (1,030)
1030

>  <Formula> (1,030)
CH7ClN4

>  <MolWeight> (1,030)
110.54608

>  <Cat> (1,030)
S4548

>  <Name> (1,030)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,030)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,030)
Others

>  <Form> (1,030)
hydrochloride

>  <CAS> (1,030)
1937-19-5

>  <URL> (1,030)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/12251915142D

 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> (1,031)
1031

>  <Formula> (1,031)
C16H29N3O8

>  <MolWeight> (1,031)
391.41676

>  <Cat> (1,031)
S4564

>  <Name> (1,031)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Antifection

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
1642-54-2

>  <URL> (1,031)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/12251915142D

 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> (1,032)
1032

>  <Formula> (1,032)
C20H32ClNO

>  <MolWeight> (1,032)
337.92718

>  <Cat> (1,032)
S4542

>  <Name> (1,032)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,032)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,032)
AChR

>  <Form> (1,032)
hydrochloride

>  <CAS> (1,032)
52-49-3

>  <URL> (1,032)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/12251915142D

 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> (1,033)
1033

>  <Formula> (1,033)
C14H24Cl2N2O3

>  <MolWeight> (1,033)
339.25796

>  <Cat> (1,033)
S4543

>  <Name> (1,033)
Trimetazidine dihydrochloride

>  <Synonyms> (1,033)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,033)
Others

>  <Form> (1,033)
Dihydrochloride

>  <CAS> (1,033)
13171-25-0

>  <URL> (1,033)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/12251915142D

 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> (1,034)
1034

>  <Formula> (1,034)
C16H14F2N3NaO4S

>  <MolWeight> (1,034)
405.3516364

>  <Cat> (1,034)
S4538

>  <Name> (1,034)
Pantoprazole sodium

>  <Synonyms> (1,034)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,034)
Proton Pump

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
138786-67-1

>  <URL> (1,034)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/12251915142D

 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> (1,035)
1035

>  <Formula> (1,035)
C7H6O3

>  <MolWeight> (1,035)
138.12074

>  <Cat> (1,035)
S4539

>  <Name> (1,035)
Salicylic acid

>  <Synonyms> (1,035)
2-Hydroxybenzoic acid

>  <Target> (1,035)
COX

>  <Form> (1,035)
Free Base

>  <CAS> (1,035)
69-72-7

>  <URL> (1,035)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/12251915142D

 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> (1,036)
1036

>  <Formula> (1,036)
C16H18ClN3S

>  <MolWeight> (1,036)
319.85222

>  <Cat> (1,036)
S4535

>  <Name> (1,036)
Methylene Blue

>  <Synonyms> (1,036)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,036)
Others

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
61-73-4

>  <URL> (1,036)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/12251915142D

 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> (1,037)
1037

>  <Formula> (1,037)
C12H18O2

>  <MolWeight> (1,037)
194.27012

>  <Cat> (1,037)
S4571

>  <Name> (1,037)
Hexylresorcinol

>  <Synonyms> (1,037)
4-Hexylresorcinol

>  <Target> (1,037)
Tyrosinase

>  <Form> (1,037)
Free Base

>  <CAS> (1,037)
136-77-6

>  <URL> (1,037)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/12251915142D

 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> (1,038)
1038

>  <Formula> (1,038)
C22H28Cl2F3N3OS

>  <MolWeight> (1,038)
510.4434296

>  <Cat> (1,038)
S4569

>  <Name> (1,038)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,038)
Prolixin

>  <Target> (1,038)
Dopamine Receptor

>  <Form> (1,038)
dihydrochloride

>  <CAS> (1,038)
146-56-5

>  <URL> (1,038)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/12251915142D

 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> (1,039)
1039

>  <Formula> (1,039)
C16H15N2NaO6S2

>  <MolWeight> (1,039)
418.41987

>  <Cat> (1,039)
S4594

>  <Name> (1,039)
Cephalothin

>  <Synonyms> (1,039)
Cefalotin

>  <Target> (1,039)
Antifection

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
58-71-9

>  <URL> (1,039)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/12251915142D

 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> (1,040)
1040

>  <Formula> (1,040)
C23H29ClO4

>  <MolWeight> (1,040)
404.92696

>  <Cat> (1,040)
S4593

>  <Name> (1,040)
Chlormadinone acetate

>  <Synonyms> (1,040)
Gestafortin

>  <Target> (1,040)
Estrogen/progestogen

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
302-22-7

>  <URL> (1,040)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Urethane.cdx
csChFnd80/12251915142D

  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> (1,041)
1041

>  <Formula> (1,041)
C3H7NO2

>  <MolWeight> (1,041)
89.09318

>  <Cat> (1,041)
S4544

>  <Name> (1,041)
Urethane

>  <Synonyms> (1,041)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,041)
Others

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
51-79-6

>  <URL> (1,041)
http://www.selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/12251915142D

 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> (1,042)
1042

>  <Formula> (1,042)
C36H42ClN3O6

>  <MolWeight> (1,042)
648.18818

>  <Cat> (1,042)
S4597

>  <Name> (1,042)
Lercanidipine (hydrochloride)

>  <Synonyms> (1,042)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,042)
Calcium Channel

>  <Form> (1,042)
hydrochloride

>  <CAS> (1,042)
132866-11-6

>  <URL> (1,042)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/12251915142D

 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> (1,043)
1043

>  <Formula> (1,043)
C14H13N8NaO4S3

>  <MolWeight> (1,043)
476.48899

>  <Cat> (1,043)
S4595

>  <Name> (1,043)
Cefazolin Sodium

>  <Synonyms> (1,043)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,043)
Antifection

>  <Form> (1,043)
Sodium Salt

>  <CAS> (1,043)
27164-46-1

>  <URL> (1,043)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4587 Dithranol.cdx
csChFnd80/12251915142D

 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> (1,044)
1044

>  <Formula> (1,044)
C6H10N4

>  <MolWeight> (1,044)
138.1704

>  <Cat> (1,044)
S4587

>  <Name> (1,044)
Pentylenetetrazol

>  <Synonyms> (1,044)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,044)
GABA Receptor

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
54-95-5

>  <URL> (1,044)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/12251915142D

 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> (1,045)
1045

>  <Formula> (1,045)
C9H10ClNO2

>  <MolWeight> (1,045)
199.6342

>  <Cat> (1,045)
S4586

>  <Name> (1,045)
4-Chloro-DL-phenylalanine

>  <Synonyms> (1,045)
Fenclonine, PCPA, CP-10188

>  <Target> (1,045)
Hydroxylase

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
7424-00-2

>  <URL> (1,045)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/12251915142D

  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> (1,046)
1046

>  <Formula> (1,046)
C6H6O2

>  <MolWeight> (1,046)
110.11064

>  <Cat> (1,046)
S4580

>  <Name> (1,046)
Hydroquinone

>  <Synonyms> (1,046)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,046)
ROS

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
123-31-9

>  <URL> (1,046)
http://www.selleckchem.com/products/hydroquinone.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/12251915142D

 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> (1,047)
1047

>  <Formula> (1,047)
C20H27ClN2O4

>  <MolWeight> (1,047)
394.89238

>  <Cat> (1,047)
S4619

>  <Name> (1,047)
Itopride hydrochloride

>  <Synonyms> (1,047)
Ganaton, HSR803

>  <Target> (1,047)
AChR

>  <Form> (1,047)
hydrochloride

>  <CAS> (1,047)
122892-31-3

>  <URL> (1,047)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/12251915142D

 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> (1,048)
1048

>  <Formula> (1,048)
C20H28Cl3N3O3

>  <MolWeight> (1,048)
464.81362

>  <Cat> (1,048)
S4589

>  <Name> (1,048)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Transferase,Histone

>  <Form> (1,048)
dihydrochloride dihydrate

>  <CAS> (1,048)
6398-98-7

>  <URL> (1,048)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/12251915142D

 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
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    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
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  9  2  1  0  0  0  0
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  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> (1,049)
1049

>  <Formula> (1,049)
C19H21N3O

>  <MolWeight> (1,049)
307.38954

>  <Cat> (1,049)
S4625

>  <Name> (1,049)
Alcaftadine

>  <Synonyms> (1,049)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,049)
Histamine Receptor

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
147084-10-4

>  <URL> (1,049)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/12251915142D

 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
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   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
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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  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
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  6  9  1  0  0  0  0
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 11 17  1  0  0  0  0
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 27 29  2  0  0  0  0
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M  END
>  <Mol_ID> (1,050)
1050

>  <Formula> (1,050)
C23H20N2O3S

>  <MolWeight> (1,050)
404.4815

>  <Cat> (1,050)
S4628

>  <Name> (1,050)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,050)
G-28315, NSC 75925

>  <Target> (1,050)
COX

>  <Form> (1,050)
Free Base

>  <CAS> (1,050)
57-96-5

>  <URL> (1,050)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/12251915142D

 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
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  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> (1,051)
1051

>  <Formula> (1,051)
C7H11NO2

>  <MolWeight> (1,051)
141.16774

>  <Cat> (1,051)
S4626

>  <Name> (1,051)
Ethosuximide

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
Calcium Channel

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
77-67-8

>  <URL> (1,051)
http://www.selleckchem.com/products/ethosuximide.html

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/12251915142D

 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 20  1  6  0  0  0
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  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1052

>  <Formula> (1,052)
C18H28BrNO2

>  <MolWeight> (1,052)
370.32442

>  <Cat> (1,052)
S4617

>  <Name> (1,052)
Dextromethorphan (hydrobromide hydrate)

>  <Synonyms> (1,052)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,052)
AChR

>  <Form> (1,052)
hydrobromide

>  <CAS> (1,052)
6700-34-1

>  <URL> (1,052)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/12251915142D

 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
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 10  5  1  0  0  0  0
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  1 12  1  0  0  0  0
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 28 23  1  0  0  0  0
 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> (1,053)
1053

>  <Formula> (1,053)
C25H27N3O2S

>  <MolWeight> (1,053)
433.56578

>  <Cat> (1,053)
S4639

>  <Name> (1,053)
Brexpiprazole

>  <Synonyms> (1,053)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,053)
Dopamine Receptor

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
913611-97-9

>  <URL> (1,053)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/12251915142D

 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
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 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
 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> (1,054)
1054

>  <Formula> (1,054)
C17H14BrN3O2S

>  <MolWeight> (1,054)
404.28096

>  <Cat> (1,054)
S4640

>  <Name> (1,054)
Lesinurad

>  <Synonyms> (1,054)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,054)
Others

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
878672-00-5

>  <URL> (1,054)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/12251915142D

 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
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1832    2.6748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  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> (1,055)
1055

>  <Formula> (1,055)
C21H22ClNR

>  <MolWeight> (1,055)
323.85908

>  <Cat> (1,055)
S4635

>  <Name> (1,055)
Cyproheptadine hydrochloride

>  <Synonyms> (1,055)
Periactin hydrochloride, Peritol

>  <Target> (1,055)
5-HT Receptor

>  <Form> (1,055)
Hydrochloride Sesquihydrate

>  <CAS> (1,055)
41354-29-4

>  <URL> (1,055)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,056)
1056

>  <Formula> (1,056)
C18H20FN3O4R

>  <MolWeight> (1,056)
361.3675032

>  <Cat> (1,056)
S4604

>  <Name> (1,056)
Levofloxacin hydrate

>  <Synonyms> (1,056)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,056)
Topoisomerase

>  <Form> (1,056)
hydrate

>  <CAS> (1,056)
138199-71-0

>  <URL> (1,056)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/12251915142D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1057

>  <Formula> (1,057)
C7H6O5

>  <MolWeight> (1,057)
170.11954

>  <Cat> (1,057)
S4603

>  <Name> (1,057)
Gallic acid

>  <Synonyms> (1,057)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,057)
ROS

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
149-91-7

>  <URL> (1,057)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/12251915142D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1058

>  <Formula> (1,058)
C13H8F2O3

>  <MolWeight> (1,058)
250.1976264

>  <Cat> (1,058)
S4609

>  <Name> (1,058)
Diflunisal

>  <Synonyms> (1,058)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,058)
COX

>  <Form> (1,058)
Free Base

>  <CAS> (1,058)
22494-42-4

>  <URL> (1,058)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
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 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1059

>  <Formula> (1,059)
C19H18N2O4S

>  <MolWeight> (1,059)
370.42222

>  <Cat> (1,059)
S4656

>  <Name> (1,059)
Parecoxib

>  <Synonyms> (1,059)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,059)
COX

>  <Form> (1,059)
Free Base

>  <CAS> (1,059)
198470-84-7

>  <URL> (1,059)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/12251915142D

 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
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,060)
1060

>  <Formula> (1,060)
C32H35ClN18O10S6

>  <MolWeight> (1,060)
1059.5779

>  <Cat> (1,060)
S4647

>  <Name> (1,060)
Cefmenoxime hydrochloride

>  <Synonyms> (1,060)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,060)
Antifection

>  <Form> (1,060)
hydrochloride

>  <CAS> (1,060)
75738-58-8

>  <URL> (1,060)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (1,061)
1061

>  <Formula> (1,061)
C20H37NaO7S

>  <MolWeight> (1,061)
444.55835

>  <Cat> (1,061)
S4588

>  <Name> (1,061)
Docusate Sodium

>  <Synonyms> (1,061)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,061)
Opioid Receptor

>  <Form> (1,061)
sodium salt

>  <CAS> (1,061)
577-11-7

>  <URL> (1,061)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,062)
1062

>  <Formula> (1,062)
C14H16N2

>  <MolWeight> (1,062)
212.29024

>  <Cat> (1,062)
S4650

>  <Name> (1,062)
Atipamezole

>  <Synonyms> (1,062)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,062)
Adrenergic Receptor

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
104054-27-5

>  <URL> (1,062)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/12251915142D

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    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
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    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 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> (1,063)
1063

>  <Formula> (1,063)
C14H17ClN2

>  <MolWeight> (1,063)
248.75118

>  <Cat> (1,063)
S4649

>  <Name> (1,063)
Atipamezole hydrochloride

>  <Synonyms> (1,063)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,063)
Adrenergic Receptor

>  <Form> (1,063)
hydrochloride

>  <CAS> (1,063)
104075-48-1

>  <URL> (1,063)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/12251915142D

 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
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    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
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    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
  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
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 20 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1064

>  <Formula> (1,064)
C21H28BrNO3

>  <MolWeight> (1,064)
422.35592

>  <Cat> (1,064)
S4623

>  <Name> (1,064)
Methylbenactyzine Bromide

>  <Synonyms> (1,064)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (1,064)
AChR

>  <Form> (1,064)
bromide 

>  <CAS> (1,064)
3166-62-9

>  <URL> (1,064)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/12251915142D

  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> (1,065)
1065

>  <Formula> (1,065)
C2H5NO2

>  <MolWeight> (1,065)
75.0666

>  <Cat> (1,065)
S4602

>  <Name> (1,065)
Acetohydroxamic acid

>  <Synonyms> (1,065)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,065)
Antifection

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
546-88-3

>  <URL> (1,065)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/12251915142D

 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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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0  0  0  0
 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> (1,066)
1066

>  <Formula> (1,066)
C19H26ClN5O4

>  <MolWeight> (1,066)
423.89384

>  <Cat> (1,066)
S4679

>  <Name> (1,066)
Terazosin HCl 

>  <Synonyms> (1,066)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,066)
Adrenergic Receptor

>  <Form> (1,066)
hydrochloride

>  <CAS> (1,066)
63074-08-8

>  <URL> (1,066)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/12251915142D

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5104    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 10 23  1  0  0  0  0
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 30 31  2  0  0  0  0
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 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1067

>  <Formula> (1,067)
C23H34N6O7S2

>  <MolWeight> (1,067)
570.68206

>  <Cat> (1,067)
S4683

>  <Name> (1,067)
Sildenafil Mesylate

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
PDE

>  <Form> (1,067)
Mesylate

>  <CAS> (1,067)
1308285-21-3

>  <URL> (1,067)
http://www.selleckchem.com/products/sildenafil-mesylate.html

$$$$

csChFnd80/12251915142D

 35 31  0  0  0  0  0  0  0  0999 V2000
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   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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    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1068

>  <Formula> (1,068)
C20H29N2NaO11S

>  <MolWeight> (1,068)
528.50583

>  <Cat> (1,068)
S4666

>  <Name> (1,068)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,068)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,068)
Serine Protease

>  <Form> (1,068)
Sodium salt tetrahydrate

>  <CAS> (1,068)
201677-61-4

>  <URL> (1,068)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/12251915142D

 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
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   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> (1,069)
1069

>  <Formula> (1,069)
C20H26ClNO2S2

>  <MolWeight> (1,069)
412.00894

>  <Cat> (1,069)
S4661

>  <Name> (1,069)
Tiagabine hydrochloride

>  <Synonyms> (1,069)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,069)
GABA Receptor

>  <Form> (1,069)
hydrochloride

>  <CAS> (1,069)
145821-59-6

>  <URL> (1,069)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/12251915142D

 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
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    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.5199    4.9961    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  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> (1,070)
1070

>  <Formula> (1,070)
C19H28BrNO3

>  <MolWeight> (1,070)
398.33452

>  <Cat> (1,070)
S4660

>  <Name> (1,070)
Glycopyrrolate

>  <Synonyms> (1,070)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,070)
AChR

>  <Form> (1,070)
bromide

>  <CAS> (1,070)
596-51-0

>  <URL> (1,070)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/12251915142D

 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
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  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
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  5 10  2  0  0  0  0
  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> (1,071)
1071

>  <Formula> (1,071)
C15H23N3O4S

>  <MolWeight> (1,071)
341.42582

>  <Cat> (1,071)
S4655

>  <Name> (1,071)
Sulpiride

>  <Synonyms> (1,071)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,071)
Dopamine Receptor

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
15676-16-1

>  <URL> (1,071)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/12251915142D

 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
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  2  4  1  0  0  0  0
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  5  2  1  0  0  0  0
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 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
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 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1072

>  <Formula> (1,072)
C18H15ClN2O2S

>  <MolWeight> (1,072)
358.8419

>  <Cat> (1,072)
S4651

>  <Name> (1,072)
Etoricoxib

>  <Synonyms> (1,072)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,072)
COX

>  <Form> (1,072)
Free  Base

>  <CAS> (1,072)
202409-33-4

>  <URL> (1,072)
http://www.selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/12251915142D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,073)
1073

>  <Formula> (1,073)
C14H9N4NaO5R

>  <MolWeight> (1,073)
336.23483

>  <Cat> (1,073)
S4648

>  <Name> (1,073)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,073)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,073)
Calcium Channel

>  <Form> (1,073)
Sodium salt hemiheptahydrate

>  <CAS> (1,073)
24868-20-0

>  <URL> (1,073)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888    3.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
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 17 12  1  0  0  0  0
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 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1074

>  <Formula> (1,074)
C20H21ClFNO3S

>  <MolWeight> (1,074)
409.9020432

>  <Cat> (1,074)
S4637

>  <Name> (1,074)
Prasugrel Hydrochloride

>  <Synonyms> (1,074)
Prasugrel HCl, LY 640315

>  <Target> (1,074)
P2 Receptor

>  <Form> (1,074)
hydrochloride

>  <CAS> (1,074)
389574-19-0

>  <URL> (1,074)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/12251915142D

 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
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  8 12  2  0  0  0  0
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 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> (1,075)
1075

>  <Formula> (1,075)
C15H18O3

>  <MolWeight> (1,075)
246.30162

>  <Cat> (1,075)
S4682

>  <Name> (1,075)
Loxoprofen

>  <Synonyms> (1,075)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,075)
COX

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
68767-14-6

>  <URL> (1,075)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/12251915142D

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  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1076

>  <Formula> (1,076)
C18H20N3NaO3S

>  <MolWeight> (1,076)
381.42447

>  <Cat> (1,076)
S4665

>  <Name> (1,076)
Rebeprazole sodium

>  <Synonyms> (1,076)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,076)
Proton Pump

>  <Form> (1,076)
sodium salt

>  <CAS> (1,076)
117976-90-6

>  <URL> (1,076)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/12251915142D

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 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 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> (1,077)
1077

>  <Formula> (1,077)
C14H9ClF3NO2

>  <MolWeight> (1,077)
315.6749696

>  <Cat> (1,077)
S4685

>  <Name> (1,077)
Efavirenz

>  <Synonyms> (1,077)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,077)
Reverse Transcriptase

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
154598-52-4

>  <URL> (1,077)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/12251915142D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,078)
1078

>  <Formula> (1,078)
C20H23ClN2O5

>  <MolWeight> (1,078)
406.86002

>  <Cat> (1,078)
S4696

>  <Name> (1,078)
arbinoxaMine Maleate

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
Histamine Receptor

>  <Form> (1,078)
maleate

>  <CAS> (1,078)
3505-38-2

>  <URL> (1,078)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/12251915142D

 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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  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
M  END
>  <Mol_ID> (1,079)
1079

>  <Formula> (1,079)
C9H12ClNO2

>  <MolWeight> (1,079)
201.65008

>  <Cat> (1,079)
S4669

>  <Name> (1,079)
Benzocaine hydrochloride

>  <Synonyms> (1,079)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,079)
Sodium Channel

>  <Form> (1,079)
hydrochloride

>  <CAS> (1,079)
23239-88-5

>  <URL> (1,079)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/12251915142D

 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
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    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 20  1  0  0  0  0
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 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1080

>  <Formula> (1,080)
C19H27NO3

>  <MolWeight> (1,080)
317.42258

>  <Cat> (1,080)
S1789

>  <Name> (1,080)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
5-alpha Reductase

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
58-46-8

>  <URL> (1,080)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/12251915142D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,081)
1081

>  <Formula> (1,081)
C18H27N3O3

>  <MolWeight> (1,081)
333.42528

>  <Cat> (1,081)
S4697

>  <Name> (1,081)
Saxagliptin hydrate 

>  <Synonyms> (1,081)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,081)
DPP-4

>  <Form> (1,081)
hydrate

>  <CAS> (1,081)
945667-22-1

>  <URL> (1,081)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/12251915142D

 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
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A   31
2.5HBr
M  END
>  <Mol_ID> (1,082)
1082

>  <Formula> (1,082)
C22H30N6ORS

>  <MolWeight> (1,082)
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>  <Cat> (1,082)
S4636

>  <Name> (1,082)
Teneligliptin hydrobromide

>  <Synonyms> (1,082)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,082)
DPP-4

>  <Form> (1,082)
hydrobromide

>  <CAS> (1,082)
906093-29-6

>  <URL> (1,082)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,083)
1083

>  <Formula> (1,083)
C38H52N6O7

>  <MolWeight> (1,083)
704.85548

>  <Cat> (1,083)
S4662

>  <Name> (1,083)
Atazanavir

>  <Synonyms> (1,083)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,083)
HIV Protease

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
198904-31-3

>  <URL> (1,083)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,084)
1084

>  <Formula> (1,084)
C32H43N5O4

>  <MolWeight> (1,084)
561.71492

>  <Cat> (1,084)
S2754

>  <Name> (1,084)
AT-406

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
IAP

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,084)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,085)
1085

>  <Formula> (1,085)
C10H12N4O5S

>  <MolWeight> (1,085)
300.29108

>  <Cat> (1,085)
S3077

>  <Name> (1,085)
Tazobactam

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
Antifection

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (1,085)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,086)
1086

>  <Formula> (1,086)
C26H28N2

>  <MolWeight> (1,086)
368.51392

>  <Cat> (1,086)
S4727

>  <Name> (1,086)
Cinnarizine

>  <Synonyms> (1,086)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (1,086)
Calcium Channel

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
298-57-7

>  <URL> (1,086)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,087)
1087

>  <Formula> (1,087)
C34H24N6Na4O14S4

>  <MolWeight> (1,087)
960.80524

>  <Cat> (1,087)
S4716

>  <Name> (1,087)
Evans Blue

>  <Synonyms> (1,087)
Direct Blue 53

>  <Target> (1,087)
GluR

>  <Form> (1,087)
sodium salt

>  <CAS> (1,087)
314-13-6

>  <URL> (1,087)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/12251915142D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,088)
1088

>  <Formula> (1,088)
C9H6O4

>  <MolWeight> (1,088)
178.14154

>  <Cat> (1,088)
S4711

>  <Name> (1,088)
Esculetin

>  <Synonyms> (1,088)
Cichorigenin|Aesculetin

>  <Target> (1,088)
Others

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
305-01-1

>  <URL> (1,088)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (1,089)
1089

>  <Formula> (1,089)
C10H7NO3

>  <MolWeight> (1,089)
189.16748

>  <Cat> (1,089)
S4719

>  <Name> (1,089)
Kynurenic acid

>  <Synonyms> (1,089)
Quinurenic acid|Kynurenate

>  <Target> (1,089)
Others

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
492-27-3

>  <URL> (1,089)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/12251915142D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,090)
1090

>  <Formula> (1,090)
C8H5NO2

>  <MolWeight> (1,090)
147.1308

>  <Cat> (1,090)
S4717

>  <Name> (1,090)
Isatin

>  <Synonyms> (1,090)
2,3-Indolinedione

>  <Target> (1,090)
MAO

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
91-56-5

>  <URL> (1,090)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/12251915142D

  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> (1,091)
1091

>  <Formula> (1,091)
C7H7NO

>  <MolWeight> (1,091)
121.13658

>  <Cat> (1,091)
S4715

>  <Name> (1,091)
Benzamide

>  <Synonyms> (1,091)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (1,091)
Others

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
55-21-0

>  <URL> (1,091)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/12251915142D

 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> (1,092)
1092

>  <Formula> (1,092)
C6H7NO2S

>  <MolWeight> (1,092)
157.19028

>  <Cat> (1,092)
S4725

>  <Name> (1,092)
Benzenesulfonamide

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Carbonic Anhydrase

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
36070

>  <URL> (1,092)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/12251915142D

 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> (1,093)
1093

>  <Formula> (1,093)
C16H15F2N3O4S

>  <MolWeight> (1,093)
383.3698064

>  <Cat> (1,093)
S2105

>  <Name> (1,093)
Pantoprazole (Protonix)

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Proton Pump

>  <Form> (1,093)
Free Base

>  <CAS> (1,093)
102625-70-7

>  <URL> (1,093)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/12251915142D

 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> (1,094)
1094

>  <Formula> (1,094)
C6H12O5

>  <MolWeight> (1,094)
164.15648

>  <Cat> (1,094)
S4701

>  <Name> (1,094)
2-Deoxy-D-glucose

>  <Synonyms> (1,094)
2-deoxyglucose, NSC 15193

>  <Target> (1,094)
Others

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
154-17-6

>  <URL> (1,094)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/12251915142D

  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> (1,095)
1095

>  <Formula> (1,095)
C6H6N2O

>  <MolWeight> (1,095)
122.12464

>  <Cat> (1,095)
S4710

>  <Name> (1,095)
Picolinamide

>  <Synonyms> (1,095)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (1,095)
PARP

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
1452-77-3

>  <URL> (1,095)
http://www.selleckchem.com/products/picolinamide.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/12251915142D

 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> (1,096)
1096

>  <Formula> (1,096)
C21H26ClN3OS

>  <MolWeight> (1,096)
403.96864

>  <Cat> (1,096)
S4731

>  <Name> (1,096)
Perphenazine

>  <Synonyms> (1,096)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,096)
Dopamine Receptor

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
58-39-9

>  <URL> (1,096)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/12251915142D

 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
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C28H32ClN3O8S

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>  <Name> (1,097)
Prochlorperazine dimaleate salt

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Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,097)
Dopamine Receptor

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dimaleate

>  <CAS> (1,097)
30718

>  <URL> (1,097)
http://www.selleckchem.com/products/prochlorperazine.html

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MK4827.cdx
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1098

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C19H20N4O

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N/A

>  <Target> (1,098)
PARP

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
1038915-60-4

>  <URL> (1,098)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4736 Trapidil.cdx
csChFnd80/12251915142D

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C10H15N5

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>  <Cat> (1,099)
S4736

>  <Name> (1,099)
Trapidil

>  <Synonyms> (1,099)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,099)
PDGFR

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
15421-84-8

>  <URL> (1,099)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/12251915142D

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>  <Formula> (1,100)
C27H39NO3

>  <MolWeight> (1,100)
425.60346

>  <Cat> (1,100)
S4747

>  <Name> (1,100)
Jervine

>  <Synonyms> (1,100)
11-Ketocyclopamine

>  <Target> (1,100)
Hedgehog/Smoothened

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
469-59-0

>  <URL> (1,100)
http://www.selleckchem.com/products/jervine.html

$$$$
S4737 Psoralen.cdx
csChFnd80/12251915142D

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1101

>  <Formula> (1,101)
C11H6O3

>  <MolWeight> (1,101)
186.16354

>  <Cat> (1,101)
S4737

>  <Name> (1,101)
Psoralen

>  <Synonyms> (1,101)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,101)
DNA/RNA Synthesis

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
66-97-7

>  <URL> (1,101)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/12251915142D

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    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1102

>  <Formula> (1,102)
C16H12O5

>  <MolWeight> (1,102)
284.26348

>  <Cat> (1,102)
S4743

>  <Name> (1,102)
Wogonin

>  <Synonyms> (1,102)
Vogonin

>  <Target> (1,102)
CDK

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
632-85-9

>  <URL> (1,102)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/12251915142D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    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  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  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 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
 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
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1103

>  <Formula> (1,103)
C20H22BrFN2O

>  <MolWeight> (1,103)
405.3038832

>  <Cat> (1,103)
S4749

>  <Name> (1,103)
Citalopram HBr

>  <Synonyms> (1,103)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,103)
5-HT Receptor

>  <Form> (1,103)
hydrobromide

>  <CAS> (1,103)
59729-32-7

>  <URL> (1,103)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/12251915142D

 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
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    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
  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
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 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> (1,104)
1104

>  <Formula> (1,104)
C18H24ClN3O3

>  <MolWeight> (1,104)
365.85446

>  <Cat> (1,104)
S4748

>  <Name> (1,104)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
5-HT Receptor

>  <Form> (1,104)
hydrochloride

>  <CAS> (1,104)
103639-04-9

>  <URL> (1,104)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/12251915142D

 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
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    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
  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
 12 14  2  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
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1105

>  <Formula> (1,105)
C20H28ClN3O6

>  <MolWeight> (1,105)
441.90582

>  <Cat> (1,105)
S2109

>  <Name> (1,105)
Imidapril HCl

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
RAAS

>  <Form> (1,105)
Hydrochloride

>  <CAS> (1,105)
89396-94-1

>  <URL> (1,105)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/12251915142D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    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
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9021    1.6042    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
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  4  5  2  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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  9 10  1  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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  9 15  2  0  0  0  0
 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
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>  <Mol_ID> (1,106)
1106

>  <Formula> (1,106)
C28H30N2O8

>  <MolWeight> (1,106)
522.5464

>  <Cat> (1,106)
S3186

>  <Name> (1,106)
Azatadine dimaleate

>  <Synonyms> (1,106)
SCH10649

>  <Target> (1,106)
Histamine Receptor

>  <Form> (1,106)
Dimaleate

>  <CAS> (1,106)
3978-86-7

>  <URL> (1,106)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
Stavudine.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,107)
1107

>  <Formula> (1,107)
C10H12N2O4

>  <MolWeight> (1,107)
224.21328

>  <Cat> (1,107)
S1398

>  <Name> (1,107)
Stavudine

>  <Synonyms> (1,107)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,107)
Reverse Transcriptase

>  <Form> (1,107)
free base

>  <CAS> (1,107)
3056-17-5

>  <URL> (1,107)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,108)
1108

>  <Formula> (1,108)
C30H31F3N8O

>  <MolWeight> (1,108)
576.6153496

>  <Cat> (1,108)
S1369

>  <Name> (1,108)
Bafetinib (INNO-406)

>  <Synonyms> (1,108)
NS-187

>  <Target> (1,108)
Abl,Lyn

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
859212-16-1

>  <URL> (1,108)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,109)
1109

>  <Formula> (1,109)
C29H36O6

>  <MolWeight> (1,109)
480.59254

>  <Cat> (1,109)
S3608

>  <Name> (1,109)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
UGT1A6,UGT2B7

>  <Form> (1,109)
free base

>  <CAS> (1,109)
107316-88-1

>  <URL> (1,109)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/12251915142D

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   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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 26 45  1  0  0  0  0
 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> (1,110)
1110

>  <Formula> (1,110)
C37H42Cl2N2O6

>  <MolWeight> (1,110)
681.64518

>  <Cat> (1,110)
S3609

>  <Name> (1,110)
Berbamine (dihydrochloride)

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
NF-¦ÊB,bcr/abl

>  <Form> (1,110)
dihydrochloride

>  <CAS> (1,110)
6078-17-7

>  <URL> (1,110)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/12251915142D

 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
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1111

>  <Formula> (1,111)
C18H16O8

>  <MolWeight> (1,111)
360.31484

>  <Cat> (1,111)
S3612

>  <Name> (1,111)
Rosmarinic acid

>  <Synonyms> (1,111)
Rosemary acid

>  <Target> (1,111)
IKK ¦Â

>  <Form> (1,111)
free base

>  <CAS> (1,111)
20283-92-5

>  <URL> (1,111)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/12251915142D

 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
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  5  1  0  0  0  0
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 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
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 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> (1,112)
1112

>  <Formula> (1,112)
C37H40N2O6

>  <MolWeight> (1,112)
608.7233

>  <Cat> (1,112)
S3606

>  <Name> (1,112)
Fangchinoline

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
HIV-1

>  <Form> (1,112)
free base

>  <CAS> (1,112)
33889-68-8

>  <URL> (1,112)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/12251915142D

  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> (1,113)
1113

>  <Formula> (1,113)
C6H7NO2

>  <MolWeight> (1,113)
125.12528

>  <Cat> (1,113)
S3692

>  <Name> (1,113)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
cysteine peptidases

>  <Form> (1,113)
free base

>  <CAS> (1,113)
128-53-0

>  <URL> (1,113)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/12251915142D

 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> (1,114)
1114

>  <Formula> (1,114)
C8H7BrO2

>  <MolWeight> (1,114)
215.04398

>  <Cat> (1,114)
S3696

>  <Name> (1,114)
PTP Inhibitor I

>  <Synonyms> (1,114)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (1,114)
protein tyrosine phosphatase

>  <Form> (1,114)
free base

>  <CAS> (1,114)
2491-38-5

>  <URL> (1,114)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/12251915142D

 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> (1,115)
1115

>  <Formula> (1,115)
C7H11ClN2O2S

>  <MolWeight> (1,115)
222.69244

>  <Cat> (1,115)
S3697

>  <Name> (1,115)
Mafenide hydrochloride

>  <Synonyms> (1,115)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,115)
carbonic anhydrase

>  <Form> (1,115)
hydrochloride

>  <CAS> (1,115)
138-37-4

>  <URL> (1,115)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/12251915142D

 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> (1,116)
1116

>  <Formula> (1,116)
C19H22ClN

>  <MolWeight> (1,116)
299.83768

>  <Cat> (1,116)
S3698

>  <Name> (1,116)
Nortriptyline hydrochloride

>  <Synonyms> (1,116)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,116)
Kv channels

>  <Form> (1,116)
hydrochloride

>  <CAS> (1,116)
894-71-3

>  <URL> (1,116)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/12251915142D

 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> (1,117)
1117

>  <Formula> (1,117)
C24H38Br2N2

>  <MolWeight> (1,117)
514.37992

>  <Cat> (1,117)
S3700

>  <Name> (1,117)
DHBP dibromide

>  <Synonyms> (1,117)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (1,117)
Others

>  <Form> (1,117)
dibromide

>  <CAS> (1,117)
1555692

>  <URL> (1,117)
http://www.selleckchem.com/products/dhbp-dibromide.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/12251915142D

 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> (1,118)
1118

>  <Formula> (1,118)
C20H26ClNO3

>  <MolWeight> (1,118)
363.87834

>  <Cat> (1,118)
S3701

>  <Name> (1,118)
Benactyzine hydrochloride

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
AChR

>  <Form> (1,118)
hydrochloride

>  <CAS> (1,118)
57-37-4

>  <URL> (1,118)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/12251915142D

  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> (1,119)
1119

>  <Formula> (1,119)
CH4N2O

>  <MolWeight> (1,119)
60.05526

>  <Cat> (1,119)
S3687

>  <Name> (1,119)
Urea

>  <Synonyms> (1,119)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,119)
Others

>  <Form> (1,119)
free base

>  <CAS> (1,119)
57-13-6

>  <URL> (1,119)
http://www.selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/12251915142D

  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> (1,120)
1120

>  <Formula> (1,120)
C4H7NO2

>  <MolWeight> (1,120)
101.10388

>  <Cat> (1,120)
S3699

>  <Name> (1,120)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,120)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,120)
skeletal muscle myosin-II

>  <Form> (1,120)
free base

>  <CAS> (1,120)
57-71-6

>  <URL> (1,120)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/12251915142D

 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
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7994   10.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5725   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,121)
1121

>  <Formula> (1,121)
C48H78O19

>  <MolWeight> (1,121)
959.12152

>  <Cat> (1,121)
S3616

>  <Name> (1,121)
Asiaticoside

>  <Synonyms> (1,121)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,121)
Others

>  <Form> (1,121)
free base

>  <CAS> (1,121)
16830-15-2

>  <URL> (1,121)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/12251915142D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    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
  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  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1122

>  <Formula> (1,122)
C5H12N2S2

>  <MolWeight> (1,122)
164.29218

>  <Cat> (1,122)
S3633

>  <Name> (1,122)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,122)
APDC, PDTC

>  <Target> (1,122)
NF-¦ÊB

>  <Form> (1,122)
ammonium salt

>  <CAS> (1,122)
5108-96-3

>  <URL> (1,122)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/12251915142D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33  4  1  0  0  0  0
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 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
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 30 29  1  1  0  0  0
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M  END
>  <Mol_ID> (1,123)
1123

>  <Formula> (1,123)
C42H68N2O16

>  <MolWeight> (1,123)
856.99312

>  <Cat> (1,123)
S3622

>  <Name> (1,123)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Others

>  <Form> (1,123)
ammonium salt 

>  <CAS> (1,123)
79165-06-3

>  <URL> (1,123)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/12251915142D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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    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> (1,124)
1124

>  <Formula> (1,124)
C15H18O2

>  <MolWeight> (1,124)
230.30222

>  <Cat> (1,124)
S3615

>  <Name> (1,124)
Dehydrocostus Lactone

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
 IKK¦Â

>  <Form> (1,124)
free base

>  <CAS> (1,124)
477-43-0

>  <URL> (1,124)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/12251915142D

 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> (1,125)
1125

>  <Formula> (1,125)
C7H10N3NaO6S

>  <MolWeight> (1,125)
287.22557

>  <Cat> (1,125)
S3732

>  <Name> (1,125)
Avibactam sodium

>  <Synonyms> (1,125)
AVE-1330A, NXL104

>  <Target> (1,125)
 ¦Â-lactamase

>  <Form> (1,125)
sodium salt

>  <CAS> (1,125)
1192491-61-4

>  <URL> (1,125)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/12251915142D

 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> (1,126)
1126

>  <Formula> (1,126)
C9H6O3

>  <MolWeight> (1,126)
162.14214

>  <Cat> (1,126)
S3675

>  <Name> (1,126)
Umbelliferone

>  <Synonyms> (1,126)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,126)
Others

>  <Form> (1,126)
free base

>  <CAS> (1,126)
93-35-6

>  <URL> (1,126)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/12251915142D

 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> (1,127)
1127

>  <Formula> (1,127)
C9H9N3O2

>  <MolWeight> (1,127)
191.18666

>  <Cat> (1,127)
S3676

>  <Name> (1,127)
Carbendazim

>  <Synonyms> (1,127)
Mercarzole, Carbendazole

>  <Target> (1,127)
Others

>  <Form> (1,127)
free base

>  <CAS> (1,127)
10605-21-7

>  <URL> (1,127)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/12251915142D

 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> (1,128)
1128

>  <Formula> (1,128)
C11H8O3

>  <MolWeight> (1,128)
188.17942

>  <Cat> (1,128)
S3661

>  <Name> (1,128)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
PKC

>  <Form> (1,128)
free base

>  <CAS> (1,128)
2348-82-5

>  <URL> (1,128)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/12251915142D

  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> (1,129)
1129

>  <Formula> (1,129)
C3H5NO4

>  <MolWeight> (1,129)
119.0761

>  <Cat> (1,129)
S3652

>  <Name> (1,129)
3-Nitropropionic acid

>  <Synonyms> (1,129)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (1,129)
mitochondrial respiratory Complex II succin

>  <Form> (1,129)
free base

>  <CAS> (1,129)
504-88-1

>  <URL> (1,129)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/12251915142D

 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
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   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
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  2  4  1  1  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,130)
1130

>  <Formula> (1,130)
C30H49N9O9

>  <MolWeight> (1,130)
679.76496

>  <Cat> (1,130)
S3668

>  <Name> (1,130)
Thymopentin

>  <Synonyms> (1,130)
TP5

>  <Target> (1,130)
Immunology & Inflammation related

>  <Form> (1,130)
free base

>  <CAS> (1,130)
69558-55-0

>  <URL> (1,130)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3670 Cefsulodin (sodium).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,131)
1131

>  <Formula> (1,131)
C22H19N4NaO8S2

>  <MolWeight> (1,131)
554.52803

>  <Cat> (1,131)
S3670

>  <Name> (1,131)
Cefsulodin sodium

>  <Synonyms> (1,131)
Sulcephalosporin

>  <Target> (1,131)
mPTPB

>  <Form> (1,131)
sodium salt

>  <CAS> (1,131)
52152-93-9

>  <URL> (1,131)
http://www.selleckchem.com/products/cefsulodin-sodium.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/12251915142D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 13  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,132)
1132

>  <Formula> (1,132)
C20H25ClN2O5

>  <MolWeight> (1,132)
408.8759

>  <Cat> (1,132)
S3674

>  <Name> (1,132)
Levamlodipine

>  <Synonyms> (1,132)
S-amlodipine

>  <Target> (1,132)
calcium channel

>  <Form> (1,132)
free base

>  <CAS> (1,132)
103129-82-4

>  <URL> (1,132)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/12251915142D

 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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 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,133)
1133

>  <Formula> (1,133)
C14H18O4

>  <MolWeight> (1,133)
250.29032

>  <Cat> (1,133)
S3665

>  <Name> (1,133)
Trolox

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Vitamin

>  <Form> (1,133)
free base

>  <CAS> (1,133)
53188-07-1

>  <URL> (1,133)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/12251915142D

 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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    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,134)
1134

>  <Formula> (1,134)
C19H22ClNO

>  <MolWeight> (1,134)
315.83708

>  <Cat> (1,134)
S3120

>  <Name> (1,134)
Doxepin hydrochloride

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
CYP2D6

>  <Form> (1,134)
hydrochloride

>  <CAS> (1,134)
1229-29-4

>  <URL> (1,134)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/12251915142D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1135

>  <Formula> (1,135)
C15H18ClN3O

>  <MolWeight> (1,135)
291.77592

>  <Cat> (1,135)
S3660

>  <Name> (1,135)
Uniconazole

>  <Synonyms> (1,135)
S 3307D, XE 1019D

>  <Target> (1,135)
cytochrome P450 707As

>  <Form> (1,135)
free base

>  <CAS> (1,135)
83657-22-1

>  <URL> (1,135)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/12251915142D

 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
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  4  7  1  0  0  0  0
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  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> (1,136)
1136

>  <Formula> (1,136)
C11H14ClN

>  <MolWeight> (1,136)
195.68856

>  <Cat> (1,136)
S3690

>  <Name> (1,136)
Pargyline hydrochloride

>  <Synonyms> (1,136)
Pargylamine hydrochloride

>  <Target> (1,136)
monoamine oxidase (MAO)-B

>  <Form> (1,136)
hydrochloride 

>  <CAS> (1,136)
306-07-0

>  <URL> (1,136)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/12251915142D

  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
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  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> (1,137)
1137

>  <Formula> (1,137)
C4H6N4O

>  <MolWeight> (1,137)
126.11664

>  <Cat> (1,137)
S3688

>  <Name> (1,137)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (1,137)
DAHP

>  <Target> (1,137)
GTP cyclohydrolase I

>  <Form> (1,137)
free base

>  <CAS> (1,137)
20610

>  <URL> (1,137)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/12251915142D

 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
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    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
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    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  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
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  5 17  1  6  0  0  0
  3 18  1  1  0  0  0
 18 19  1  0  0  0  0
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 30 33  1  0  0  0  0
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 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
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 39 40  1  0  0  0  0
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 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> (1,138)
1138

>  <Formula> (1,138)
C38H50N6O9S

>  <MolWeight> (1,138)
766.9034

>  <Cat> (1,138)
S3728

>  <Name> (1,138)
Grazoprevir

>  <Synonyms> (1,138)
MK5172

>  <Target> (1,138)
Hepatitis C Virus NS3/4A Protease

>  <Form> (1,138)
free base

>  <CAS> (1,138)
1350514-68-9

>  <URL> (1,138)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/12251915142D

 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
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    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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 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> (1,139)
1139

>  <Formula> (1,139)
C9H12Cl2N4O2

>  <MolWeight> (1,139)
279.12318

>  <Cat> (1,139)
S3731

>  <Name> (1,139)
Tipiracil hydrochloride

>  <Synonyms> (1,139)
MA-1 hydrochloride

>  <Target> (1,139)
thymidine phosphorylase

>  <Form> (1,139)
hydrochloride

>  <CAS> (1,139)
183204-72-0

>  <URL> (1,139)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/12251915142D

 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
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    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
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    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1140

>  <Formula> (1,140)
C13H11NO3

>  <MolWeight> (1,140)
229.23134

>  <Cat> (1,140)
S3641

>  <Name> (1,140)
Osalmid

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
ribonucleotide reductase

>  <Form> (1,140)
free base

>  <CAS> (1,140)
526-18-1

>  <URL> (1,140)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/12251915142D

 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
 10 12  2  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  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> (1,141)
1141

>  <Formula> (1,141)
C11H12N4O3S

>  <MolWeight> (1,141)
280.30298

>  <Cat> (1,141)
S3644

>  <Name> (1,141)
Sulfamonomethoxine

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Antifection

>  <Form> (1,141)
free base

>  <CAS> (1,141)
1220-83-3

>  <URL> (1,141)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/12251915142D

 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> (1,142)
1142

>  <Formula> (1,142)
C9H14N2O4S

>  <MolWeight> (1,142)
246.28346

>  <Cat> (1,142)
S3647

>  <Name> (1,142)
Mafenide Acetate

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
carbonic anhydrase

>  <Form> (1,142)
acetate

>  <CAS> (1,142)
13009-99-9

>  <URL> (1,142)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/12251915142D

 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
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 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> (1,143)
1143

>  <Formula> (1,143)
C16H14N2O4

>  <MolWeight> (1,143)
298.29336

>  <Cat> (1,143)
S3648

>  <Name> (1,143)
Amlexanox

>  <Synonyms> (1,143)
AA-673, CHX-3673

>  <Target> (1,143)
TBK1,IKK-¦Å

>  <Form> (1,143)
free base

>  <CAS> (1,143)
68302-57-8

>  <URL> (1,143)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/12251915142D

 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
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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  2  0  0  0  0
  5 10  1  0  0  0  0
  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
 12 16  2  0  0  0  0
 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> (1,144)
1144

>  <Formula> (1,144)
C15H14N4O2S

>  <MolWeight> (1,144)
314.36226

>  <Cat> (1,144)
S3673

>  <Name> (1,144)
Sulfaphenazole

>  <Synonyms> (1,144)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,144)
CYP2C9

>  <Form> (1,144)
free base

>  <CAS> (1,144)
526-08-9

>  <URL> (1,144)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/12251915142D

 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
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 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  2  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> (1,145)
1145

>  <Formula> (1,145)
C19H18CaN2O9

>  <MolWeight> (1,145)
458.43222

>  <Cat> (1,145)
S3711

>  <Name> (1,145)
Carbasalate Calcium

>  <Synonyms> (1,145)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,145)
platelet aggregation

>  <Form> (1,145)
calcium salt

>  <CAS> (1,145)
5749-67-7

>  <URL> (1,145)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/12251915142D

 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
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>  <Mol_ID> (1,146)
1146

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C29H24Cl2N2O7S

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615.48106

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S3714

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Lifitegrast

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SAR1118

>  <Target> (1,146)
Integrin

>  <Form> (1,146)
free base

>  <CAS> (1,146)
1025967-78-5

>  <URL> (1,146)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,147)
1147

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C13H8N6

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248.24282

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S3719

>  <Name> (1,147)
Topiroxostat

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
XOR

>  <Form> (1,147)
free base

>  <CAS> (1,147)
577778-58-6

>  <URL> (1,147)
http://www.selleckchem.com/products/topiroxostat.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,148)
1148

>  <Formula> (1,148)
C17H18ClN3O

>  <MolWeight> (1,148)
315.79732

>  <Cat> (1,148)
S3723

>  <Name> (1,148)
Ramosetron Hydrochloride

>  <Synonyms> (1,148)
YM-060

>  <Target> (1,148)
5-HT3 receptor

>  <Form> (1,148)
hydrochloride

>  <CAS> (1,148)
132907-72-3

>  <URL> (1,148)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,149)
1149

>  <Formula> (1,149)
C49H54N8O8

>  <MolWeight> (1,149)
883.00186

>  <Cat> (1,149)
S3724

>  <Name> (1,149)
Velpatasvir

>  <Synonyms> (1,149)
GS-5816

>  <Target> (1,149)
NS5A

>  <Form> (1,149)
free base

>  <CAS> (1,149)
1377049-84-7

>  <URL> (1,149)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/12251915142D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.0286    4.7164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7215    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,150)
1150

>  <Formula> (1,150)
C29H34BrNO2

>  <MolWeight> (1,150)
508.48976

>  <Cat> (1,150)
S3735

>  <Name> (1,150)
Umeclidinium bromide

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
mAChR

>  <Form> (1,150)
bromide

>  <CAS> (1,150)
869113-09-7

>  <URL> (1,150)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/12251915142D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.8652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5525    4.2675    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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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,151)
1151

>  <Formula> (1,151)
C24H32ClNO6

>  <MolWeight> (1,151)
465.96698

>  <Cat> (1,151)
S3706

>  <Name> (1,151)
Sarpogrelate hydrochloride

>  <Synonyms> (1,151)
MCI-9042

>  <Target> (1,151)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (1,151)
hydrochloride

>  <CAS> (1,151)
135159-51-2

>  <URL> (1,151)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/12251915142D

 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
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    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
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   12.2158    2.1246    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
  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
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  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
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 11 13  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
1152

>  <Formula> (1,152)
C20H21F3N4O

>  <MolWeight> (1,152)
390.4021496

>  <Cat> (1,152)
S3716

>  <Name> (1,152)
Flibanserin

>  <Synonyms> (1,152)
BIMT-17, BIMT-17-BS

>  <Target> (1,152)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (1,152)
free base

>  <CAS> (1,152)
167933-07-5

>  <URL> (1,152)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/12251915142D

 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
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    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4248    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 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> (1,153)
1153

>  <Formula> (1,153)
C14H12O2

>  <MolWeight> (1,153)
212.24388

>  <Cat> (1,153)
S3685

>  <Name> (1,153)
4-Biphenylacetic acid

>  <Synonyms> (1,153)
BPA

>  <Target> (1,153)
Immunology & Inflammation related

>  <Form> (1,153)
free base

>  <CAS> (1,153)
5728-52-9

>  <URL> (1,153)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/12251915142D

 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
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    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
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 22 23  1  0  0  0  0
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 19 20  1  0  0  0  0
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  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
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 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> (1,154)
1154

>  <Formula> (1,154)
C27H45N5O5

>  <MolWeight> (1,154)
519.6767

>  <Cat> (1,154)
S3733

>  <Name> (1,154)
Boceprevir

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
hepatitis C virus (HCV) protease

>  <Form> (1,154)
free base

>  <CAS> (1,154)
394730-60-0

>  <URL> (1,154)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/12251915142D

 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
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   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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> (1,155)
1155

>  <Formula> (1,155)
C16H17ClN2O4S

>  <MolWeight> (1,155)
368.83518

>  <Cat> (1,155)
S3680

>  <Name> (1,155)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
NLRP3 inflammasome

>  <Form> (1,155)
free base

>  <CAS> (1,155)
16673-34-0

>  <URL> (1,155)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/12251915142D

 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
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    0.0000    3.4713    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
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,156)
1156

>  <Formula> (1,156)
C14H22O2

>  <MolWeight> (1,156)
222.32328

>  <Cat> (1,156)
S3628

>  <Name> (1,156)
BHQ

>  <Synonyms> (1,156)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (1,156)
SERCA

>  <Form> (1,156)
free base

>  <CAS> (1,156)
88-58-4

>  <URL> (1,156)
http://www.selleckchem.com/products/bhq.html

$$$$
Rotenone.cdx
csChFnd80/12251915142D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    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
    6.0580    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
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    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    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
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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  3  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
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  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,157)
1157

>  <Formula> (1,157)
C23H22O6

>  <MolWeight> (1,157)
394.41718

>  <Cat> (1,157)
S2348

>  <Name> (1,157)
Rotenone (Barbasco)

>  <Synonyms> (1,157)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (1,157)
Antifection

>  <Form> (1,157)
free base

>  <CAS> (1,157)
83-79-4

>  <URL> (1,157)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/12251915142D

 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> (1,158)
1158

>  <Formula> (1,158)
C13H14N2R2

>  <MolWeight> (1,158)
198.26366

>  <Cat> (1,158)
S3639

>  <Name> (1,158)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,158)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,158)
cholinesterase

>  <Form> (1,158)
hydrochloride hydrate

>  <CAS> (1,158)
206658-92-6

>  <URL> (1,158)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/12251915142D

 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
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    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1159

>  <Formula> (1,159)
C40H54N4O10S

>  <MolWeight> (1,159)
782.94256

>  <Cat> (1,159)
S3751

>  <Name> (1,159)
Quinidine sulfate

>  <Synonyms> (1,159)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,159)
sodium channels

>  <Form> (1,159)
sulfate dihydrate

>  <CAS> (1,159)
6591-63-5

>  <URL> (1,159)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/12251915142D

 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
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   14.9279    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
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  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
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 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> (1,160)
1160

>  <Formula> (1,160)
C23H27Cl2F3N2OS

>  <MolWeight> (1,160)
507.4394896

>  <Cat> (1,160)
S3664

>  <Name> (1,160)
Flupenthixol dihydrochloride

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
dopamine receptors

>  <Form> (1,160)
dihydrochloride

>  <CAS> (1,160)
51529-01-2

>  <URL> (1,160)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
Colchicine.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (1,161)
1161

>  <Formula> (1,161)
C22H25NO6

>  <MolWeight> (1,161)
399.437

>  <Cat> (1,161)
S2284

>  <Name> (1,161)
Colchicine

>  <Synonyms> (1,161)
Colchineos, Colchisol, Colcin

>  <Target> (1,161)
Microtubule Associated inhibitor 

>  <Form> (1,161)
free base

>  <CAS> (1,161)
64-86-8

>  <URL> (1,161)
http://www.selleckchem.com/products/colchicine.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,162)
1162

>  <Formula> (1,162)
C63H112O42

>  <MolWeight> (1,162)
1541.53818

>  <Cat> (1,162)
S4760

>  <Name> (1,162)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (1,162)
HP-¦Â-cyclodextrin

>  <Target> (1,162)
amyloid-¦Â aggregation

>  <Form> (1,162)
free base

>  <CAS> (1,162)
128446-35-5

>  <URL> (1,162)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,163)
1163

>  <Formula> (1,163)
C19H18N4O2S

>  <MolWeight> (1,163)
366.43682

>  <Cat> (1,163)
S3666

>  <Name> (1,163)
Ilaprazole

>  <Synonyms> (1,163)
IY-81149

>  <Target> (1,163)
Proton pump,TOPK 

>  <Form> (1,163)
free base

>  <CAS> (1,163)
172152-36-2

>  <URL> (1,163)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/12251915142D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    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
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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
  6  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
M  END
>  <Mol_ID> (1,164)
1164

>  <Formula> (1,164)
C9H9BrO2

>  <MolWeight> (1,164)
229.07056

>  <Cat> (1,164)
S3678

>  <Name> (1,164)
PTP Inhibitor II

>  <Synonyms> (1,164)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (1,164)
PTP

>  <Form> (1,164)
free base

>  <CAS> (1,164)
2632-13-5

>  <URL> (1,164)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/12251915142D

 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
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    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1165

>  <Formula> (1,165)
C16H14O4

>  <MolWeight> (1,165)
270.27996

>  <Cat> (1,165)
S3867

>  <Name> (1,165)
Cardamoni

>  <Synonyms> (1,165)
Alpinetin chalcone, cardamomin

>  <Target> (1,165)
NF-¦ÊB,Calcium Channel

>  <Form> (1,165)
free base

>  <CAS> (1,165)
 19309-14-9

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/12251915142D

 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> (1,166)
1166

>  <Formula> (1,166)
C18H22O4

>  <MolWeight> (1,166)
302.36488

>  <Cat> (1,166)
S3984

>  <Name> (1,166)
Nordihydroguaiaretic acid

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
lipoxygenase

>  <Form> (1,166)
free base

>  <CAS> (1,166)
500-38-9

>  <URL> (1,166)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
Solanesol.cdx
csChFnd80/12251915142D

 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
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 13 14  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 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> (1,167)
1167

>  <Formula> (1,167)
C45H74O

>  <MolWeight> (1,167)
631.06846

>  <Cat> (1,167)
S2360

>  <Name> (1,167)
Solanesol (Nonaisoprenol)

>  <Synonyms> (1,167)
Nonaisoprenol, Betulanonaprenol

>  <Target> (1,167)
FAK

>  <Form> (1,167)
free base

>  <CAS> (1,167)
13190-97-1

>  <URL> (1,167)
http://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/12251915142D

 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> (1,168)
1168

>  <Formula> (1,168)
C8H12N2

>  <MolWeight> (1,168)
136.19428

>  <Cat> (1,168)
S3956

>  <Name> (1,168)
Tetramethylpyrazine

>  <Synonyms> (1,168)
ligustrazine

>  <Target> (1,168)
PDE

>  <Form> (1,168)
free base

>  <CAS> (1,168)
1124-11-4

>  <URL> (1,168)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/12251915142D

 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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,169)
1169

>  <Formula> (1,169)
C6H13NO4

>  <MolWeight> (1,169)
163.17172

>  <Cat> (1,169)
S3839

>  <Name> (1,169)
1-Deoxynojirimycin

>  <Synonyms> (1,169)
duvoglustat, moranolin

>  <Target> (1,169)
¦Á-glucosidase

>  <Form> (1,169)
free base

>  <CAS> (1,169)
19130-96-2

>  <URL> (1,169)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    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  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> (1,170)
1170

>  <Formula> (1,170)
C13H13ClN2O

>  <MolWeight> (1,170)
248.70812

>  <Cat> (1,170)
S3817

>  <Name> (1,170)
Harmine hydrochloride

>  <Synonyms> (1,170)
telepathine hydrochloride

>  <Target> (1,170)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (1,170)
hydrochloride

>  <CAS> (1,170)
343-27-1

>  <URL> (1,170)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/12251915142D

 24 27  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5685    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 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
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  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
 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> (1,171)
1171

>  <Formula> (1,171)
C19H16ClN3O

>  <MolWeight> (1,171)
337.80284

>  <Cat> (1,171)
S3820

>  <Name> (1,171)
Dehydroevodiamine hydrochloride

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
AChE

>  <Form> (1,171)
hydrochloride

>  <CAS> (1,171)
111664-82-5

>  <URL> (1,171)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3835 Loganin.cdx
csChFnd80/12251915142D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,172)
1172

>  <Formula> (1,172)
C17H26O10

>  <MolWeight> (1,172)
390.38234

>  <Cat> (1,172)
S3835

>  <Name> (1,172)
Loganin

>  <Synonyms> (1,172)
Loganoside

>  <Target> (1,172)
AChE,BACE1,BChE

>  <Form> (1,172)
free base

>  <CAS> (1,172)
18524-94-2

>  <URL> (1,172)
http://www.selleckchem.com/products/loganin.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/12251915142D

 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
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    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
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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> (1,173)
1173

>  <Formula> (1,173)
C27H30O10

>  <MolWeight> (1,173)
514.5211

>  <Cat> (1,173)
S3840

>  <Name> (1,173)
Baohuoside I

>  <Synonyms> (1,173)
Icariside II

>  <Target> (1,173)
ROS

>  <CAS> (1,173)
113558-15-9

>  <URL> (1,173)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/12251915142D

 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> (1,174)
1174

>  <Formula> (1,174)
C17H24O9

>  <MolWeight> (1,174)
372.36706

>  <Cat> (1,174)
S3841

>  <Name> (1,174)
Eleutheroside B

>  <Synonyms> (1,174)
syringin, Syringoside, Lilacin

>  <Target> (1,174)
Others

>  <Form> (1,174)
free base

>  <CAS> (1,174)
118-34-3

>  <URL> (1,174)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/12251915142D

 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> (1,175)
1175

>  <Formula> (1,175)
C21H20O12

>  <MolWeight> (1,175)
464.3763

>  <Cat> (1,175)
S3842

>  <Name> (1,175)
Isoquercitrin

>  <Synonyms> (1,175)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,175)
Wnt/¦Â-catenin

>  <Form> (1,175)
free base

>  <CAS> (1,175)
482-35-9

>  <URL> (1,175)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/12251915142D

 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> (1,176)
1176

>  <Formula> (1,176)
C19H17NaO6S

>  <MolWeight> (1,176)
396.38945

>  <Cat> (1,176)
S3766

>  <Name> (1,176)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
CYP3A4

>  <Form> (1,176)
sodium salt

>  <CAS> (1,176)
69659-80-9

>  <URL> (1,176)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/12251915142D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1177

>  <Formula> (1,177)
C21H22NO4+

>  <MolWeight> (1,177)
352.40368

>  <Cat> (1,177)
S3769

>  <Name> (1,177)
Palmatine

>  <Synonyms> (1,177)
Berbericinine, Burasaine

>  <Target> (1,177)
AChE,BChE 

>  <Form> (1,177)
free base

>  <CAS> (1,177)
3486-67-7

>  <URL> (1,177)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (1,178)
1178

>  <Formula> (1,178)
C28H35KO10

>  <MolWeight> (1,178)
570.6698

>  <Cat> (1,178)
S3774

>  <Name> (1,178)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Immunology & Inflammation

>  <Form> (1,178)
potassium salt

>  <CAS> (1,178)
76958-99-1

>  <URL> (1,178)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/12251915142D

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    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,179)
1179

>  <Formula> (1,179)
C32H44N2O8

>  <MolWeight> (1,179)
584.70036

>  <Cat> (1,179)
S2318

>  <Name> (1,179)
Lappaconitine

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Sodium channel 

>  <Form> (1,179)
free base

>  <CAS> (1,179)
32854-75-4

>  <URL> (1,179)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/12251915142D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,180)
1180

>  <Formula> (1,180)
C8H8O4

>  <MolWeight> (1,180)
168.14672

>  <Cat> (1,180)
S3759

>  <Name> (1,180)
Norcantharidin

>  <Synonyms> (1,180)
Endothall anhydride

>  <Target> (1,180)
c-Met,EGFR

>  <Form> (1,180)
free base

>  <CAS> (1,180)
29745-04-8

>  <URL> (1,180)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,181)
1181

>  <Formula> (1,181)
C19H24ClNO4

>  <MolWeight> (1,181)
365.85116

>  <Cat> (1,181)
S3758

>  <Name> (1,181)
Sinomenine hydrochloride

>  <Synonyms> (1,181)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,181)
Immunology & Inflammation

>  <Form> (1,181)
hydrochloride

>  <CAS> (1,181)
6080-33-7

>  <URL> (1,181)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/12251915142D

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 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> (1,182)
1182

>  <Formula> (1,182)
C16H20O9

>  <MolWeight> (1,182)
356.3246

>  <Cat> (1,182)
S3777

>  <Name> (1,182)
Gentiopicroside

>  <Synonyms> (1,182)
Gentiopicrin

>  <Target> (1,182)
CYP2A6,CYP2E1

>  <Form> (1,182)
free base

>  <CAS> (1,182)
20831-76-9

>  <URL> (1,182)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/12251915142D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    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  1  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  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  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
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1183

>  <Formula> (1,183)
C26H30O7

>  <MolWeight> (1,183)
454.5122

>  <Cat> (1,183)
S3784

>  <Name> (1,183)
Obacunone

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Nrf2,Aromatase

>  <Form> (1,183)
free base

>  <CAS> (1,183)
751-03-1

>  <URL> (1,183)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3911 Veratramine.cdx
csChFnd80/12251915142D

 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> (1,184)
1184

>  <Formula> (1,184)
C27H39NO2

>  <MolWeight> (1,184)
409.60406

>  <Cat> (1,184)
S3911

>  <Name> (1,184)
Veratramine

>  <Synonyms> (1,184)
NSC 17821, NSC 23880

>  <Target> (1,184)
Sodium Channel

>  <Form> (1,184)
free base

>  <CAS> (1,184)
60-70-8

>  <URL> (1,184)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/12251915142D

 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> (1,185)
1185

>  <Formula> (1,185)
C17H14O5

>  <MolWeight> (1,185)
298.29006

>  <Cat> (1,185)
S3918

>  <Name> (1,185)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (1,185)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (1,185)
Others

>  <Form> (1,185)
free base

>  <CAS> (1,185)
5128-44-9

>  <URL> (1,185)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/12251915142D

  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> (1,186)
1186

>  <Formula> (1,186)
C3H6N2O2

>  <MolWeight> (1,186)
102.09194

>  <Cat> (1,186)
S3945

>  <Name> (1,186)
L-Cycloserine

>  <Synonyms> (1,186)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,186)
3-ketodihydrosphingosine synthetase

>  <Form> (1,186)
free base

>  <CAS> (1,186)
339-72-0

>  <URL> (1,186)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/12251915142D

 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> (1,187)
1187

>  <Formula> (1,187)
C11H6O3

>  <MolWeight> (1,187)
186.16354

>  <Cat> (1,187)
S3892

>  <Name> (1,187)
Isopsoralen

>  <Synonyms> (1,187)
angelicin

>  <Target> (1,187)
Immunology & Inflammation related

>  <Form> (1,187)
free base

>  <CAS> (1,187)
523-50-2

>  <URL> (1,187)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/12251915142D

 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
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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
  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> (1,188)
1188

>  <Formula> (1,188)
C15H22O2

>  <MolWeight> (1,188)
234.33398

>  <Cat> (1,188)
S3874

>  <Name> (1,188)
Curcumenol

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
NF-¦ÊB

>  <Form> (1,188)
free base

>  <CAS> (1,188)
19431-84-6

>  <URL> (1,188)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/12251915142D

 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> (1,189)
1189

>  <Formula> (1,189)
C18H16O7

>  <MolWeight> (1,189)
344.31544

>  <Cat> (1,189)
S3877

>  <Name> (1,189)
Lysionotin

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
Immunology & Inflammation related

>  <Form> (1,189)
free base

>  <CAS> (1,189)
152743-19-6

>  <URL> (1,189)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/12251915142D

 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> (1,190)
1190

>  <Formula> (1,190)
C10H8O4

>  <MolWeight> (1,190)
192.16812

>  <Cat> (1,190)
S3881

>  <Name> (1,190)
Scopoletin

>  <Synonyms> (1,190)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,190)
Immunology & Inflammation related

>  <Form> (1,190)
free base

>  <CAS> (1,190)
92-61-5

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

$$$$
S3883 Protopine.cdx
csChFnd80/12251915142D

 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
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    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> (1,191)
1191

>  <Formula> (1,191)
C20H19NO5

>  <MolWeight> (1,191)
353.36856

>  <Cat> (1,191)
S3883

>  <Name> (1,191)
Protopine

>  <Synonyms> (1,191)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,191)
Calcium channel/Histamine Receptor

>  <Form> (1,191)
free base

>  <CAS> (1,191)
130-86-9

>  <URL> (1,191)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/12251915142D

 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
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    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> (1,192)
1192

>  <Formula> (1,192)
C20H20NO4+

>  <MolWeight> (1,192)
338.3771

>  <Cat> (1,192)
S3884

>  <Name> (1,192)
Jatrorrhizine

>  <Synonyms> (1,192)
neprotin, Yatrorizine

>  <Target> (1,192)
AChE

>  <Form> (1,192)
free base

>  <CAS> (1,192)
3621-38-3

>  <URL> (1,192)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/12251915142D

 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
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    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> (1,193)
1193

>  <Formula> (1,193)
C16H18ClNO4

>  <MolWeight> (1,193)
323.77142

>  <Cat> (1,193)
S3800

>  <Name> (1,193)
Lycorine hydrochloride

>  <Synonyms> (1,193)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (1,193)
HCV proteases

>  <Form> (1,193)
hydrochloride

>  <CAS> (1,193)
2188-68-3

>  <URL> (1,193)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/12251915142D

 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
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    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 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> (1,194)
1194

>  <Formula> (1,194)
C20H28O4

>  <MolWeight> (1,194)
332.43392

>  <Cat> (1,194)
S3807

>  <Name> (1,194)
Dehydroandrographolide

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
Others

>  <Form> (1,194)
free base

>  <CAS> (1,194)
134418-28-3

>  <URL> (1,194)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/12251915142D

 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
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    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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> (1,195)
1195

>  <Formula> (1,195)
C16H14O4

>  <MolWeight> (1,195)
270.27996

>  <Cat> (1,195)
S3809

>  <Name> (1,195)
Imperatorin

>  <Synonyms> (1,195)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,195)
Calcium channel

>  <Form> (1,195)
free base

>  <CAS> (1,195)
482-44-0

>  <URL> (1,195)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/12251915142D

 69 75  0  0  0  0  0  0  0  0999 V2000
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   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,196)
1196

>  <Formula> (1,196)
C48H82O18

>  <MolWeight> (1,196)
947.15388

>  <Cat> (1,196)
S3931

>  <Name> (1,196)
Ginsenoside Rd

>  <Synonyms> (1,196)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,196)
Others

>  <Form> (1,196)
free base

>  <CAS> (1,196)
52705-93-8

>  <URL> (1,196)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/12251915142D

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  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1197

>  <Formula> (1,197)
C24H26BrN3O3

>  <MolWeight> (1,197)
484.38554

>  <Cat> (1,197)
S4797

>  <Name> (1,197)
Nicergoline

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Androgen Receptor

>  <Form> (1,197)
free base

>  <CAS> (1,197)
27848-84-6

>  <URL> (1,197)
http://www.selleckchem.com/products/nicergoline.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,198)
1198

>  <Formula> (1,198)
C35H49NO9

>  <MolWeight> (1,198)
627.76486

>  <Cat> (1,198)
S3907

>  <Name> (1,198)
Bulleyaconi cine A

>  <Synonyms> (1,198)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (1,198)
Sodium channel

>  <Form> (1,198)
free base

>  <CAS> (1,198)
107668-79-1

>  <URL> (1,198)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/12251915142D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,199)
1199

>  <Formula> (1,199)
C21H20O8

>  <MolWeight> (1,199)
400.3787

>  <Cat> (1,199)
S2254

>  <Name> (1,199)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,199)
DMEP

>  <Target> (1,199)
Microtubule Associated

>  <Form> (1,199)
free base

>  <CAS> (1,199)
6559-91-7

>  <URL> (1,199)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/12251915142D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    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> (1,200)
1200

>  <Formula> (1,200)
C17H21NO3

>  <MolWeight> (1,200)
287.35354

>  <Cat> (1,200)
S3866

>  <Name> (1,200)
Galanthamine

>  <Synonyms> (1,200)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,200)
acetylcholinesterase

>  <Form> (1,200)
free base

>  <CAS> (1,200)
357-70-0

>  <URL> (1,200)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/12251915142D

 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> (1,201)
1201

>  <Formula> (1,201)
C13H12N2O

>  <MolWeight> (1,201)
212.24718

>  <Cat> (1,201)
S3868

>  <Name> (1,201)
Harmine

>  <Synonyms> (1,201)
telepathine

>  <Target> (1,201)
PPAR¦Ã,MAO-A

>  <Form> (1,201)
free base

>  <CAS> (1,201)
442-51-3

>  <URL> (1,201)
http://www.selleckchem.com/products/harmine.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/12251915142D

 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> (1,202)
1202

>  <Formula> (1,202)
C21H26ClNO4

>  <MolWeight> (1,202)
391.88844

>  <Cat> (1,202)
S3854

>  <Name> (1,202)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (1,202)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (1,202)
Others

>  <Form> (1,202)
hydrochloride

>  <CAS> (1,202)
6024-85-7

>  <URL> (1,202)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/12251915142D

 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> (1,203)
1203

>  <Formula> (1,203)
C20H16N2O5

>  <MolWeight> (1,203)
364.35144

>  <Cat> (1,203)
S3898

>  <Name> (1,203)
Hydroxy Camptothecine

>  <Synonyms> (1,203)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,203)
DNA topoisomerase I

>  <Form> (1,203)
free base

>  <CAS> (1,203)
64439-81-2

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

$$$$
S3903 Lycorine.cdx
csChFnd80/12251915142D

 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> (1,204)
1204

>  <Formula> (1,204)
C16H17NO4

>  <MolWeight> (1,204)
287.31048

>  <Cat> (1,204)
S3903

>  <Name> (1,204)
Lycorine

>  <Synonyms> (1,204)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,204)
acetylcholinesterase 

>  <Form> (1,204)
free base

>  <CAS> (1,204)
476-28-8

>  <URL> (1,204)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/12251915142D

 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> (1,205)
1205

>  <Formula> (1,205)
C19H15N3O

>  <MolWeight> (1,205)
301.3419

>  <Cat> (1,205)
S3816

>  <Name> (1,205)
Dehydroevodiamine

>  <Synonyms> (1,205)
DHED

>  <Target> (1,205)
Others

>  <Form> (1,205)
inner salt

>  <CAS> (1,205)
67909-49-3

>  <URL> (1,205)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S4800 Daminozide.cdx
csChFnd80/12251915142D

 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> (1,206)
1206

>  <Formula> (1,206)
C6H12N2O3

>  <MolWeight> (1,206)
160.17108

>  <Cat> (1,206)
S4800

>  <Name> (1,206)
Daminozide

>  <Synonyms> (1,206)
Aminozide, Succinic Acid

>  <Target> (1,206)
PHF8,KDM2A 

>  <Form> (1,206)
free base

>  <CAS> (1,206)
1596-84-5

>  <URL> (1,206)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/12251915142D

 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> (1,207)
1207

>  <Formula> (1,207)
C15H14O4

>  <MolWeight> (1,207)
258.26926

>  <Cat> (1,207)
S4779

>  <Name> (1,207)
Menadiol Diacetate

>  <Synonyms> (1,207)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,207)
Others

>  <Form> (1,207)
free base

>  <CAS> (1,207)
573-20-6

>  <URL> (1,207)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/12251915142D

 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> (1,208)
1208

>  <Formula> (1,208)
C16H12O3

>  <MolWeight> (1,208)
252.26468

>  <Cat> (1,208)
S4782

>  <Name> (1,208)
5-methoxyflavone

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
DNA polymerase ¦Â

>  <Form> (1,208)
free base

>  <CAS> (1,208)
42079-78-7

>  <URL> (1,208)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4776 Harmaline.cdx
csChFnd80/12251915142D

 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> (1,209)
1209

>  <Formula> (1,209)
C13H14N2O

>  <MolWeight> (1,209)
214.26306

>  <Cat> (1,209)
S4776

>  <Name> (1,209)
Harmaline

>  <Synonyms> (1,209)
Others

>  <Target> (1,209)
acetylcholinesterase

>  <Form> (1,209)
free base

>  <CAS> (1,209)
304-21-2

>  <URL> (1,209)
http://www.selleckchem.com/products/harmaline.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/12251915142D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223    4.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199    7.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   16.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9869   13.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,210)
1210

>  <Formula> (1,210)
C76H52O46

>  <MolWeight> (1,210)
1701.19848

>  <Cat> (1,210)
S3951

>  <Name> (1,210)
Tannic acid

>  <Synonyms> (1,210)
Gallotannic acid

>  <Target> (1,210)
CXCR4 

>  <Form> (1,210)
free base

>  <CAS> (1,210)
1401-55-4

>  <URL> (1,210)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/12251915142D

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    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,211)
1211

>  <Formula> (1,211)
C9H10N4O4

>  <MolWeight> (1,211)
238.2001

>  <Cat> (1,211)
S3988

>  <Name> (1,211)
Theophylline-7-acetic acid

>  <Synonyms> (1,211)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,211)
adenosine receptor

>  <Form> (1,211)
free base

>  <CAS> (1,211)
652-37-9

>  <URL> (1,211)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S4817 Atenolol.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,212)
1212

>  <Formula> (1,212)
C14H22N2O3

>  <MolWeight> (1,212)
266.33608

>  <Cat> (1,212)
S4817

>  <Name> (1,212)
Atenolol

>  <Synonyms> (1,212)
Tenormin, Normiten, Blokium

>  <Target> (1,212)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,212)
free base

>  <CAS> (1,212)
29122-68-7

>  <URL> (1,212)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/12251915142D

 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
   19.7568    5.3929    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
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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M  END
>  <Mol_ID> (1,213)
1213

>  <Formula> (1,213)
C21H37ClN4O8S

>  <MolWeight> (1,213)
541.05848

>  <Cat> (1,213)
S4838

>  <Name> (1,213)
Acotiamide hydrochloride

>  <Synonyms> (1,213)
YM-443 HCl, Z-338 HCl

>  <Target> (1,213)
acetylcholinesterase

>  <Form> (1,213)
hydrochloride trihydrate

>  <CAS> (1,213)
773092-05-0

>  <URL> (1,213)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,214)
1214

>  <Formula> (1,214)
C36H35BrN2O6

>  <MolWeight> (1,214)
671.5769

>  <Cat> (1,214)
S4854

>  <Name> (1,214)
Bedaquiline fumarate

>  <Synonyms> (1,214)
TMC-207

>  <Target> (1,214)
Antifection

>  <Form> (1,214)
fumarate

>  <CAS> (1,214)
845533-86-0

>  <URL> (1,214)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,215)
1215

>  <Formula> (1,215)
C35H46ClN5O9S

>  <MolWeight> (1,215)
748.28584

>  <Cat> (1,215)
S4935

>  <Name> (1,215)
Asunaprevir

>  <Synonyms> (1,215)
BMS-650032

>  <Target> (1,215)
hepatitis C virus enzyme serine protease NS

>  <Form> (1,215)
free base

>  <CAS> (1,215)
630420-16-5

>  <URL> (1,215)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,216)
1216

>  <Formula> (1,216)
C38H47N5O7S2

>  <MolWeight> (1,216)
749.93908

>  <Cat> (1,216)
S5015

>  <Name> (1,216)
TMC-435, TMC-435350

>  <Synonyms> (1,216)
TMC-435, TMC-435350

>  <Target> (1,216)
HCV NS3/4A protease

>  <Form> (1,216)
free base

>  <CAS> (1,216)
923604-59-5

>  <URL> (1,216)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,217)
1217

>  <Formula> (1,217)
C14H11ClN2O4S

>  <MolWeight> (1,217)
338.76614

>  <Cat> (1,217)
S3074

>  <Name> (1,217)
Chlorthalidone

>  <Synonyms> (1,217)
Chlortalidone

>  <Target> (1,217)
Others

>  <Form> (1,217)
free base

>  <CAS> (1,217)
77-36-1

>  <URL> (1,217)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,218)
1218

>  <Formula> (1,218)
C32H29F5N3NaO5

>  <MolWeight> (1,218)
653.571546

>  <Cat> (1,218)
S4896

>  <Name> (1,218)
Elagolix Sodium

>  <Synonyms> (1,218)
NBI-56418, ABT-620

>  <Target> (1,218)
Estrogen/progestogen Receptor

>  <CAS> (1,218)
832720-36-2

>  <URL> (1,218)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/12251915142D

 42 43  0  0  0  0  0  0  0  0999 V2000
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   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1219

>  <Formula> (1,219)
C32H51NO8S

>  <MolWeight> (1,219)
609.81424

>  <Cat> (1,219)
S4988

>  <Name> (1,219)
Tiamulin fumarate

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Others

>  <Form> (1,219)
fumarate

>  <CAS> (1,219)
55297-96-6

>  <URL> (1,219)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/12251915142D

  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> (1,220)
1220

>  <Formula> (1,220)
C2H5NO3R

>  <MolWeight> (1,220)
91.066

>  <Cat> (1,220)
S4989

>  <Name> (1,220)
AOA hemihydrochloride

>  <Synonyms> (1,220)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (1,220)
Transferase

>  <Form> (1,220)
hemihydrochloride

>  <CAS> (1,220)
2921-14-4

>  <URL> (1,220)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S5023 Nadolol.cdx
csChFnd80/12251915142D

 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
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,221)
1221

>  <Formula> (1,221)
C17H27NO4

>  <MolWeight> (1,221)
309.40058

>  <Cat> (1,221)
S5023

>  <Name> (1,221)
Nadolol

>  <Synonyms> (1,221)
Corgard, Solgol, Anabet

>  <Target> (1,221)
Androgen Receptor

>  <Form> (1,221)
free base

>  <CAS> (1,221)
42200-33-9

>  <URL> (1,221)
http://selleckchem.com/products/nadolol.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/12251915142D

 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
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    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
  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  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  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1222

>  <Formula> (1,222)
C23H30BrNO3

>  <MolWeight> (1,222)
448.3932

>  <Cat> (1,222)
S4834

>  <Name> (1,222)
Propantheline bromide

>  <Synonyms> (1,222)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,222)
AChR

>  <Form> (1,222)
bromide 

>  <CAS> (1,222)
50-34-0

>  <URL> (1,222)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/12251915142D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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> (1,223)
1223

>  <Formula> (1,223)
C8H17NO

>  <MolWeight> (1,223)
143.22668

>  <Cat> (1,223)
S4991

>  <Name> (1,223)
Valpromide

>  <Synonyms> (1,223)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,223)
Others

>  <Form> (1,223)
free base

>  <CAS> (1,223)
2430-27-5

>  <URL> (1,223)
http://selleckchem.com/products/valpromide.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/12251915142D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.0592    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    2.5044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5761    6.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    5.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    4.2381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9526    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478    3.7127    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
  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  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 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1224

>  <Formula> (1,224)
C12H10F3N3O4

>  <MolWeight> (1,224)
317.2207096

>  <Cat> (1,224)
S4836

>  <Name> (1,224)
Nilutamide

>  <Synonyms> (1,224)
RU23908

>  <Target> (1,224)
Androgen Receptor

>  <CAS> (1,224)
63612-50-0

>  <URL> (1,224)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 12  2  0  0  0  0
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 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1225

>  <Formula> (1,225)
C14H18N2O

>  <MolWeight> (1,225)
230.30552

>  <Cat> (1,225)
S4837

>  <Name> (1,225)
Ibudilast

>  <Synonyms> (1,225)
KC-404, AV411, MN166

>  <Target> (1,225)
PDE

>  <Form> (1,225)
free base

>  <CAS> (1,225)
50847-11-5

>  <URL> (1,225)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/12251915142D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    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  2  0  0  0  0
  2  5  1  0  0  0  0
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  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1226

>  <Formula> (1,226)
C9H13N3O

>  <MolWeight> (1,226)
179.21902

>  <Cat> (1,226)
S4856

>  <Name> (1,226)
Iproniazid

>  <Synonyms> (1,226)
Marsilid, Iprazid

>  <Target> (1,226)
MAO

>  <Form> (1,226)
free base

>  <CAS> (1,226)
54-92-2

>  <URL> (1,226)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    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
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1227

>  <Formula> (1,227)
C10H14N4O3

>  <MolWeight> (1,227)
238.24316

>  <Cat> (1,227)
S4932

>  <Name> (1,227)
Proxyphylline

>  <Synonyms> (1,227)
Monophylline, Spasmolysin

>  <Target> (1,227)
Adenosine Receptor

>  <Form> (1,227)
free base

>  <CAS> (1,227)
603-00-9

>  <URL> (1,227)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5014 Crisaborole (AN2728).cdx
csChFnd80/12251915142D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0310    1.3314    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3640    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
  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
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  3  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1228

>  <Formula> (1,228)
C14H10BNO3

>  <MolWeight> (1,228)
251.0451

>  <Cat> (1,228)
S5014

>  <Name> (1,228)
Crisaborole (AN2728)

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
PDE

>  <Form> (1,228)
free base

>  <CAS> (1,228)
906673-24-3

>  <URL> (1,228)
http://selleckchem.com/products/crisaborole-an2728.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/12251915142D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  8 13  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
 14 15  1  6  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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 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1229

>  <Formula> (1,229)
C21H27Cl3N2O3

>  <MolWeight> (1,229)
461.80968

>  <Cat> (1,229)
S4849

>  <Name> (1,229)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,229)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,229)
Histamine Receptor

>  <Form> (1,229)
dihydrochloride 

>  <CAS> (1,229)
130018-87-0

>  <URL> (1,229)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/12251915142D

 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
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    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> (1,230)
1230

>  <Formula> (1,230)
C8H8O3

>  <MolWeight> (1,230)
152.14732

>  <Cat> (1,230)
s4943

>  <Name> (1,230)
Isovanillin

>  <Synonyms> (1,230)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (1,230)
Others

>  <Form> (1,230)
free base

>  <CAS> (1,230)
621-59-0

>  <URL> (1,230)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/12251915142D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,231)
1231

>  <Formula> (1,231)
C15H15NO3

>  <MolWeight> (1,231)
257.2845

>  <Cat> (1,231)
S4832

>  <Name> (1,231)
Tolmetin

>  <Synonyms> (1,231)
Tolectin

>  <Target> (1,231)
Immunology & Inflammation related

>  <Form> (1,231)
free base

>  <CAS> (1,231)
26171-23-3

>  <URL> (1,231)
http://selleckchem.com/products/tolmetin.html

$$$$
S4938 Cedrol.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,232)
1232

>  <Formula> (1,232)
C15H26O

>  <MolWeight> (1,232)
222.36634

>  <Cat> (1,232)
S4938

>  <Name> (1,232)
Cedrol

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
P450 (e.g. CYP17)

>  <Form> (1,232)
free base

>  <CAS> (1,232)
77-53-2

>  <URL> (1,232)
http://selleckchem.com/products/cedrol.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,233)
1233

>  <Formula> (1,233)
C27H31N7OS

>  <MolWeight> (1,233)
501.64634

>  <Cat> (1,233)
S4975

>  <Name> (1,233)
Fimasartan

>  <Synonyms> (1,233)
Kanarb

>  <Target> (1,233)
RAAS

>  <Form> (1,233)
free base

>  <CAS> (1,233)
247257-48-3

>  <URL> (1,233)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/12251915142D

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1234

>  <Formula> (1,234)
C34H38N3O7P

>  <MolWeight> (1,234)
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>  <Cat> (1,234)
S4977

>  <Name> (1,234)
Efonidipine

>  <Synonyms> (1,234)
NZ-105

>  <Target> (1,234)
Calcium Channel

>  <Form> (1,234)
free base

>  <CAS> (1,234)
111011-63-3

>  <URL> (1,234)
http://selleckchem.com/products/efonidipine.html

$$$$
S5019 Indobufen.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,235)
1235

>  <Formula> (1,235)
C18H17NO3

>  <MolWeight> (1,235)
295.33248

>  <Cat> (1,235)
S5019

>  <Name> (1,235)
Indobufen

>  <Synonyms> (1,235)
Ibustrin, K 3920

>  <Target> (1,235)
Others

>  <Form> (1,235)
free base

>  <CAS> (1,235)
63610-08-2

>  <URL> (1,235)
http://selleckchem.com/products/indobufen.html

$$$$
Sodium valproate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,236)
1236

>  <Formula> (1,236)
C8H15NaO2

>  <MolWeight> (1,236)
166.19327

>  <Cat> (1,236)
S1168

>  <Name> (1,236)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,236)
N/A 

>  <Target> (1,236)
GABA Receptor, HDAC

>  <CAS> (1,236)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,236)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,237)
1237

>  <Formula> (1,237)
C47H80O18

>  <MolWeight> (1,237)
933.1273

>  <Cat> (1,237)
S3785

>  <Name> (1,237)
Notoginsenoside R1

>  <Synonyms> (1,237)
Sanchinoside R1

>  <Target> (1,237)
Others

>  <Form> (1,237)
free base

>  <CAS> (1,237)
80418-24-2

>  <URL> (1,237)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3970 Vindoline.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,238)
1238

>  <Formula> (1,238)
C25H32N2O6

>  <MolWeight> (1,238)
456.53138

>  <Cat> (1,238)
S3970

>  <Name> (1,238)
Vindoline

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Microtubule Associated

>  <Form> (1,238)
free base

>  <CAS> (1,238)
2182-14-1

>  <URL> (1,238)
http://selleckchem.com/products/vindoline.html

$$$$
S3971 Fusidine.cdx
csChFnd80/12251915142D

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 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
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M  END
>  <Mol_ID> (1,239)
1239

>  <Formula> (1,239)
C31H48O6

>  <MolWeight> (1,239)
516.70922

>  <Cat> (1,239)
S3971

>  <Name> (1,239)
Fusidine

>  <Synonyms> (1,239)
Fusidic Acid

>  <Target> (1,239)
Anti-infection

>  <Form> (1,239)
free base

>  <CAS> (1,239)
1859240

>  <URL> (1,239)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/12251915142D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,240)
1240

>  <Formula> (1,240)
C18H33ClN2O5S

>  <MolWeight> (1,240)
424.98302

>  <Cat> (1,240)
S2830

>  <Name> (1,240)
Clindamycin

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Others

>  <CAS> (1,240)
18323-44-9

>  <URL> (1,240)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/12251915142D

 28 28  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,241)
1241

>  <Formula> (1,241)
C18H34Cl2N2O5S

>  <MolWeight> (1,241)
461.44396

>  <Cat> (1,241)
S2457

>  <Name> (1,241)
Clindamycin HCl 

>  <Target> (1,241)
50S ribosomal 

>  <Form> (1,241)
hydrochloride

>  <CAS> (1,241)
21462-39-5 

>  <URL> (1,241)
http://www.selleckchem.com/products/Clindamycin-

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/12251915142D

 45 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,242)
1242

>  <Formula> (1,242)
C34H64Cl2N2O6S

>  <MolWeight> (1,242)
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>  <Cat> (1,242)
S2596

>  <Name> (1,242)
Clindamycin palmitate HCl

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Others

>  <Form> (1,242)
hydrochloride

>  <CAS> (1,242)
25507-04-4 

>  <URL> (1,242)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
GW 5074.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,243)
1243

>  <Formula> (1,243)
C15H8Br2INO2

>  <MolWeight> (1,243)
520.94199

>  <Cat> (1,243)
S2872

>  <Name> (1,243)
GW5074

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Raf

>  <Form> (1,243)
free base

>  <CAS> (1,243)
220904-83-6

>  <URL> (1,243)
http://selleckchem.com/products/gw5074.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,244)
1244

>  <Formula> (1,244)
C19H19ClN6O4S3

>  <MolWeight> (1,244)
527.03996

>  <Cat> (1,244)
S1154

>  <Name> (1,244)
SNS-314 Mesylate

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Aurora Kinase

>  <Form> (1,244)
Mesylate

>  <CAS> (1,244)
1146618-41-8

>  <URL> (1,244)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,245)
1245

>  <Formula> (1,245)
C18H21N5O2

>  <MolWeight> (1,245)
339.39164

>  <Cat> (1,245)
S2868

>  <Name> (1,245)
Alogliptin£¨SYR-322£©

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
DPP-4

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
850649-61-5

>  <URL> (1,245)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
Propranolol HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,246)
1246

>  <Formula> (1,246)
C16H22ClNO2

>  <MolWeight> (1,246)
295.80438

>  <Cat> (1,246)
S4076

>  <Name> (1,246)
Propranolol HCl

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
Adrenergic Receptor

>  <Form> (1,246)
Hydrochloride

>  <CAS> (1,246)
318-98-9

>  <URL> (1,246)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,247)
1247

>  <Formula> (1,247)
C15H14O6

>  <MolWeight> (1,247)
290.26806

>  <Cat> (1,247)
S4722

>  <Name> (1,247)
(+)-Catechin

>  <Synonyms> (1,247)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,247)
Others

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
154-23-4

>  <URL> (1,247)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,248)
1248

>  <Formula> (1,248)
C24H25ClFN5O3

>  <MolWeight> (1,248)
485.9384032

>  <Cat> (1,248)
S1019

>  <Name> (1,248)
CI-1033 (Canertinib)

>  <Synonyms> (1,248)
PD-183805 

>  <Target> (1,248)
EGFR, HER2

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
267243-28-7

>  <URL> (1,248)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,249)
1249

>  <Formula> (1,249)
C31H42N6O4

>  <MolWeight> (1,249)
562.70298

>  <Cat> (1,249)
S1043

>  <Name> (1,249)
Tandutinib (MLN518)

>  <Synonyms> (1,249)
CT53518

>  <Target> (1,249)
Flt

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
387867-13-2

>  <URL> (1,249)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,250)
1250

>  <Formula> (1,250)
C22H24BrFN4O2

>  <MolWeight> (1,250)
475.3539632

>  <Cat> (1,250)
S1046

>  <Name> (1,250)
Vandetanib (ZD6474)

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
VEGFR

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
443913-73-3

>  <URL> (1,250)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
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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
 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> (1,251)
1251

>  <Formula> (1,251)
C21H46NO4P

>  <MolWeight> (1,251)
407.568001

>  <Cat> (1,251)
S3056

>  <Name> (1,251)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Akt

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
58066-85-6

>  <URL> (1,251)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/12251915142D

 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> (1,252)
1252

>  <Formula> (1,252)
C7H16ClN5O4

>  <MolWeight> (1,252)
269.68604

>  <Cat> (1,252)
S2877

>  <Name> (1,252)
L-NAME HCl

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
NOS

>  <Form> (1,252)
Hydrochloride

>  <CAS> (1,252)
51298-62-5

>  <URL> (1,252)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/12251915142D

 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> (1,253)
1253

>  <Formula> (1,253)
C13H19Br2ClN2O

>  <MolWeight> (1,253)
414.56376

>  <Cat> (1,253)
S3064

>  <Name> (1,253)
Ambroxol HCl

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Sodium Channel

>  <Form> (1,253)
Hydrochloride

>  <CAS> (1,253)
23828-92-4

>  <URL> (1,253)
http://www.selleckchem.com/products/ambroxol-hcl.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    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
    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    7.0000    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
    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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    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
    2.4249    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  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
    3.6373    7.7000    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
    4.8455    8.3976    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  3  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
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,254)
1254

>  <Formula> (1,254)
C18H21N5O2

>  <MolWeight> (1,254)
339.39164

>  <Cat> (1,254)
S5365

>  <Name> (1,254)
Alogliptin

>  <CAS> (1,254)
850649-61-5

$$$$
Hygromycin B.cdx
csChFnd80/12251915142D

 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
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
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 12 11  1  1  0  0  0
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 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  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
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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 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> (1,255)
1255

>  <Formula> (1,255)
C20H37N3O13

>  <MolWeight> (1,255)
527.52008

>  <Cat> (1,255)
S2908

>  <Name> (1,255)
Hygromycin B

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Antifection

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
31282-04-9

>  <URL> (1,255)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
NU7026.cdx
csChFnd80/12251915142D

 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
    3.6478    4.2000    0.0000 O   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
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2804    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,256)
1256

>  <Formula> (1,256)
C17H15NO3

>  <MolWeight> (1,256)
281.3059

>  <Cat> (1,256)
S2893

>  <Name> (1,256)
NU7026

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
DNA-PK

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
154447-35-5

>  <URL> (1,256)
http://www.selleckchem.com/products/nu7026.html

$$$$
G-418 sulphate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,257)
1257

>  <Formula> (1,257)
C20H44N4O18S2

>  <MolWeight> (1,257)
692.70936

>  <Cat> (1,257)
S3028

>  <Name> (1,257)
Geneticin (G418 Sulfate)

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
Antifection

>  <Form> (1,257)
Disulfate

>  <CAS> (1,257)
108321-42-2

>  <URL> (1,257)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/12251915142D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,258)
1258

>  <Formula> (1,258)
C27H29N3O2

>  <MolWeight> (1,258)
427.53806

>  <Cat> (1,258)
S2920

>  <Name> (1,258)
Mozavaptan

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Others

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
137975-06-5

>  <URL> (1,258)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/12251915142D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,259)
1259

>  <Formula> (1,259)
C21H31N3O5

>  <MolWeight> (1,259)
405.48794

>  <Cat> (1,259)
S2076

>  <Name> (1,259)
Lisinopril (Zestril)

>  <Synonyms> (1,259)
Prinivil

>  <Target> (1,259)
RAAS

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
83915-83-7

>  <URL> (1,259)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/12251915142D

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Fosinopril sodium (Monopril)

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
RAAS

>  <Form> (1,260)
Sodium Salt

>  <CAS> (1,260)
88889-14-9

>  <URL> (1,260)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,261)
1261

>  <Formula> (1,261)
C22H26N2O2

>  <MolWeight> (1,261)
350.45404

>  <Cat> (1,261)
S2110

>  <Name> (1,261)
Vinpocetine (Cavinton)

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Sodium Channel

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
42971-09-5

>  <URL> (1,261)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,262)
1262

>  <Formula> (1,262)
C6H6Cl2N2O4S2

>  <MolWeight> (1,262)
305.15884

>  <Cat> (1,262)
S2177

>  <Name> (1,262)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (1,262)
Diclofenamide

>  <Target> (1,262)
Others

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
120-97-8

>  <URL> (1,262)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,263)
1263

>  <Formula> (1,263)
C12H20N4O7

>  <MolWeight> (1,263)
332.3098

>  <Cat> (1,263)
S3007

>  <Name> (1,263)
Zanamivir (Relenza)

>  <Synonyms> (1,263)
139110-80-8

>  <Target> (1,263)
Antifection

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
139110-80-8

>  <URL> (1,263)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,264)
1264

>  <Formula> (1,264)
C11H6F3NO2S

>  <MolWeight> (1,264)
273.2310496

>  <Cat> (1,264)
S8005

>  <Name> (1,264)
SMI-4a

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Pim

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
438190-29-5

>  <URL> (1,264)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/12251915142D

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VE-821

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ATM/ATR

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Free Base

>  <CAS> (1,265)
1232410-49-9

>  <URL> (1,265)
http://www.selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/12251915142D

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RGD (Arg-Gly-Asp) Peptides

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Arginine-Glycine-Aspartic Acid

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Integrase

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Free Base

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99896-85-2

>  <URL> (1,266)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

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GSK2636771

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PI3K

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Free Base

>  <CAS> (1,267)
1372540-25-4

>  <URL> (1,267)
http://www.selleckchem.com/products/gsk2636771.html

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ACY-1215

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HDAC

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Free Base

>  <CAS> (1,268)
1316214-52-4

>  <URL> (1,268)
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IGF-1R

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196868-63-0

>  <URL> (1,269)
http://www.selleckchem.com/products/pq-401.html

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csChFnd80/12251915142D

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p53

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Free Base

>  <CAS> (1,270)
380315-80-0

>  <URL> (1,270)
http://www.selleckchem.com/products/tenovin-1.html

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AG 18.cdx
csChFnd80/12251915142D

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EGFR

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Free Base

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118409-57-7

>  <URL> (1,271)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

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Raf

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Free Base

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1188910-76-0

>  <URL> (1,272)
http://www.selleckchem.com/products/cep-32496.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/12251915142D

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Potassium Channel

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Fumarate

>  <CAS> (1,274)
1260141-27-2

>  <URL> (1,274)
http://www.selleckchem.com/products/tak-438.html

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AP26113.cdx
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ALK

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Free Base

>  <CAS> (1,275)
1197958-12-5

>  <URL> (1,275)
http://www.selleckchem.com/products/ap26113.html

$$$$
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csChFnd80/12251915142D

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C18H23BrN2S

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>  <Name> (1,276)
Vortioxetine (Lu AA21004) hydrobromide

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
5-HT Receptor

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Hydrobromide

>  <CAS> (1,276)
960203-27-4

>  <URL> (1,276)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

$$$$
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>  <Name> (1,277)
PRX-08066 Maleic acid

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>  <Target> (1,277)
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>  <CAS> (1,277)
866206-55-5

>  <URL> (1,277)
http://www.selleckchem.com/products/prx-08066.html

$$$$
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M  END
>  <Mol_ID> (1,282)
1282

>  <Formula> (1,282)
C24H38Cl3N7

>  <MolWeight> (1,282)
530.96442

>  <Cat> (1,282)
S8031

>  <Name> (1,282)
NSC 23766

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Rac

>  <Form> (1,282)
HCl

>  <CAS> (1,282)
1177865-17-6

>  <URL> (1,282)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Pemirolast potassium.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,283)
1283

>  <Formula> (1,283)
C10H7KN6O

>  <MolWeight> (1,283)
266.30048

>  <Cat> (1,283)
S4008

>  <Name> (1,283)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,283)
TWT-8152

>  <Target> (1,283)
Histamine Receptor

>  <Form> (1,283)
Potassium

>  <CAS> (1,283)
100299-08-9

>  <URL> (1,283)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,284)
1284

>  <Formula> (1,284)
FNa2O3P

>  <MolWeight> (1,284)
143.9499042

>  <Cat> (1,284)
S4013

>  <Name> (1,284)
Sodium Monofluorophosphate

>  <Synonyms> (1,284)
Sodium Fluorophosphate

>  <Target> (1,284)
Others
phosphatase

>  <Form> (1,284)
Disodium salt

>  <CAS> (1,284)
10163-15-2

>  <URL> (1,284)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,285)
1285

>  <Formula> (1,285)
C22H17ClN6O

>  <MolWeight> (1,285)
416.86298

>  <Cat> (1,285)
S7028

>  <Name> (1,285)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
PI3K

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
1201438-56-3

>  <URL> (1,285)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,286)
1286

>  <Formula> (1,286)
C17H13NO3

>  <MolWeight> (1,286)
279.29002

>  <Cat> (1,286)
S8038

>  <Name> (1,286)
UPF 1069

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
PARP

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
1048371-03-4

>  <URL> (1,286)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,287)
1287

>  <Formula> (1,287)
C13H13N3OS

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>  <Cat> (1,287)
S8037

>  <Name> (1,287)
Necrostatin-1

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
TNF-alpha

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
4311-88-0

>  <URL> (1,287)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,288)
1288

>  <Formula> (1,288)
C20H17NO6

>  <MolWeight> (1,288)
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>  <Cat> (1,288)
S7071

>  <Name> (1,288)
(+)-Bicuculline

>  <Synonyms> (1,288)
D-Bicuculline

>  <Target> (1,288)
GABA Receptor

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
485-49-4

>  <URL> (1,288)
http://www.selleckchem.com/products/bicuculline.html

$$$$
ABT-199.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,289)
1289

>  <Formula> (1,289)
C45H50ClN7O7S

>  <MolWeight> (1,289)
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>  <Cat> (1,289)
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>  <Name> (1,289)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Bcl-2

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
1257044-40-8

>  <URL> (1,289)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/12251915142D

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Birinapant (TL32711)

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N/A

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Caspase

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Free Base

>  <CAS> (1,290)
1260251-31-7

>  <URL> (1,290)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/12251915142D

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IWR-1-endo

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IWR-1

>  <Target> (1,291)
Wnt/beta-catenin

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Free Base

>  <CAS> (1,291)
1127442-82-3

>  <URL> (1,291)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/12251915142D

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>  <Formula> (1,292)
C25H32N4O7S

>  <MolWeight> (1,292)
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>  <Cat> (1,292)
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Oprozomib (ONX 0912)

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Proteasome

>  <Form> (1,292)
Free Base

>  <CAS> (1,292)
935888-69-0

>  <URL> (1,292)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/12251915142D

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>  <Formula> (1,293)
C23H27ClO7

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Empagliflozin (BI10773)

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N/A

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SGLT

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Free Base

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864070-44-0

>  <URL> (1,293)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
(+)-JQ1.cdx
csChFnd80/12251915142D

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>  <Name> (1,294)
(+)-JQ1

>  <Synonyms> (1,294)
N/A

>  <Target> (1,294)
BET

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
1268524-70-4

>  <URL> (1,294)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/12251915142D

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1295

>  <Formula> (1,295)
C24H28ClN5O2

>  <MolWeight> (1,295)
453.96442

>  <Cat> (1,295)
S7070

>  <Name> (1,295)
GSK J4 HCl

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Histone Demethylase

>  <Form> (1,295)
Hydrochloride

>  <CAS> (1,295)
1373423-53-0(free base)

>  <URL> (1,295)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,296)
1296

>  <Formula> (1,296)
C8H5NO4S

>  <MolWeight> (1,296)
211.1946

>  <Cat> (1,296)
S7024

>  <Name> (1,296)
Stattic

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
STAT

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
19983-44-9

>  <URL> (1,296)
http://www.selleckchem.com/products/stattic.html

$$$$
Tariquidar.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,297)
1297

>  <Formula> (1,297)
C38H38N4O6

>  <MolWeight> (1,297)
646.73152

>  <Cat> (1,297)
S8028

>  <Name> (1,297)
Tariquidar

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
P-gp

>  <Form> (1,297)
Free Base

>  <CAS> (1,297)
206873-63-4

>  <URL> (1,297)
http://www.selleckchem.com/products/tariquidar.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/12251915142D

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1298

>  <Formula> (1,298)
C12H30Br2N2

>  <MolWeight> (1,298)
362.188

>  <Cat> (1,298)
S4069

>  <Name> (1,298)
Hexamethonium Dibromide

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
AChR

>  <Form> (1,298)
Dibromide

>  <CAS> (1,298)
55-97-0

>  <URL> (1,298)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (1,299)
1299

>  <Formula> (1,299)
C20H22N4O3

>  <MolWeight> (1,299)
366.41368

>  <Cat> (1,299)
S8042

>  <Name> (1,299)
GW2580

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
CSF-1R

>  <Form> (1,299)
Free Base

>  <CAS> (1,299)
870483-87-7

>  <URL> (1,299)
http://www.selleckchem.com/products/gw2580.html

$$$$
Flavoxate HCL.cdx
csChFnd80/12251915142D

 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
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    7.5789    9.7292    0.0000 Cl  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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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,300)
1300

>  <Formula> (1,300)
C24H26ClNO4

>  <MolWeight> (1,300)
427.92054

>  <Cat> (1,300)
S4027

>  <Name> (1,300)
Flavoxate HCl

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
AChR

>  <Form> (1,300)
hydrochloride

>  <CAS> (1,300)
3717-88-2

>  <URL> (1,300)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Butein.cdx
csChFnd80/12251915142D

 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
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    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
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   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,301)
1301

>  <Formula> (1,301)
C15H12O5

>  <MolWeight> (1,301)
272.25278

>  <Cat> (1,301)
S8036

>  <Name> (1,301)
Butein

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
EGFR

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
487-52-5

>  <URL> (1,301)
https://www.selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/12251915142D

 10  9  0  0  0  0  0  0  0  0999 V2000
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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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    3.6373    0.7000    0.0000 C   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
    5.1623    1.7725    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
    6.9621    1.7725    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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  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1302

>  <Formula> (1,302)
C6H15N2O2+

>  <MolWeight> (1,302)
147.1955

>  <Cat> (1,302)
S4130

>  <Name> (1,302)
Mildronate

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Hydroxylase

>  <Form> (1,302)
Free Base

>  <CAS> (1,302)
76144-81-5

>  <URL> (1,302)
https://www.selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/12251915142D

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    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    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
   13.8492    3.3124    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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  1  4  1  0  0  0  0
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  8 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,303)
1303

>  <Formula> (1,303)
C14H34Cl2N2O6

>  <MolWeight> (1,303)
397.33556

>  <Cat> (1,303)
S4121

>  <Name> (1,303)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,303)
Suxamethonium Chloride Dihydrate

>  <Target> (1,303)
AChR

>  <Form> (1,303)
Chloride

>  <CAS> (1,303)
6101-15-1

>  <URL> (1,303)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
AMG-517.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
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TRPV

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659730-32-2

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https://www.selleckchem.com/products/amg-517.html

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Endothelin Receptor

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Free Base

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441798-33-0

>  <URL> (1,305)
https://www.selleckchem.com/products/macitentan.html

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Zebularine.cdx
csChFnd80/12251915142D

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Zebularine

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DNA Methyltransferase

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654065

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https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/12251915142D

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PPAR

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188591-46-0

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csChFnd80/12251915142D

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ATPase

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856925-71-8

>  <URL> (1,308)
https://www.selleckchem.com/products/blebbistatin.html

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956958-53-5

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   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   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
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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
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   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  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
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 14 15  1  0  0  0  0
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 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
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 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1317

>  <Formula> (1,317)
C20H19N5Na2O6

>  <MolWeight> (1,317)
471.3743

>  <Cat> (1,317)
S1135

>  <Name> (1,317)
Pemetrexed

>  <Synonyms> (1,317)
LY-231514

>  <Target> (1,317)
DHFR, DNA/RNA Synthesis

>  <Form> (1,317)
Disodium salt

>  <CAS> (1,317)
150399-23-8

>  <URL> (1,317)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/12251915142D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
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  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> (1,318)
1318

>  <Formula> (1,318)
C9H12ClF2N3O4

>  <MolWeight> (1,318)
299.6590864

>  <Cat> (1,318)
S1149

>  <Name> (1,318)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,318)
Gemzar

>  <Target> (1,318)
DNA/RNA Synthesis

>  <Form> (1,318)
Hydrochloride

>  <CAS> (1,318)
122111-03-9

>  <URL> (1,318)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/12251915142D

 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
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    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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
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   14.5895    3.5906    0.0000 O   0  5  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  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
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 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1319

>  <Formula> (1,319)
C16H15BrClN5O4S

>  <MolWeight> (1,319)
488.7434

>  <Cat> (1,319)
S1205

>  <Name> (1,319)
PIK-75 

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
PI3K, DNA-PK

>  <Form> (1,319)
Hydrochloride

>  <CAS> (1,319)
372196-77-5

>  <URL> (1,319)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Carboplatin.cdx
csChFnd80/12251915142D

 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
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    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> (1,320)
1320

>  <Formula> (1,320)
C6H12N2O4Pt

>  <MolWeight> (1,320)
371.24848

>  <Cat> (1,320)
S1215

>  <Name> (1,320)
Carboplatin

>  <Synonyms> (1,320)
Paraplatin

>  <Target> (1,320)
DNA/RNA Synthesis

>  <Form> (1,320)
Free Base

>  <CAS> (1,320)
41575-94-4

>  <URL> (1,320)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
S1037.cdx
csChFnd80/12251915142D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  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    1.4000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
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   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.8000    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
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  2 20  1  0  0  0  0
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  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1321

>  <Formula> (1,321)
C25H52NO4P

>  <MolWeight> (1,321)
461.658441

>  <Cat> (1,321)
S1037

>  <Name> (1,321)
Perifosine (KRX-0401)

>  <Synonyms> (1,321)
NSC639966

>  <Target> (1,321)
Akt

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
157716-52-4

>  <URL> (1,321)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/12251915142D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1322

>  <Formula> (1,322)
C20H16N2O4

>  <MolWeight> (1,322)
348.35204

>  <Cat> (1,322)
S1288

>  <Name> (1,322)
Camptothecin

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Topoisomerase

>  <Form> (1,322)
Free Base

>  <CAS> (1,322)
2114454

>  <URL> (1,322)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Irsogladine.cdx
csChFnd80/12251915142D

 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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    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
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   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 N   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 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
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
1323

>  <Formula> (1,323)
C9H7Cl2N5

>  <MolWeight> (1,323)
256.09138

>  <Cat> (1,323)
S1929

>  <Name> (1,323)
Irsogladine

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
AChR,PDE

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
57381-26-7

>  <URL> (1,323)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Ellagic acid.cdx
csChFnd80/12251915142D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1324

>  <Formula> (1,324)
C14H6O8

>  <MolWeight> (1,324)
302.19264

>  <Cat> (1,324)
S1327

>  <Name> (1,324)
Ellagic acid

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
Topoisomerases

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
476-66-4

>  <URL> (1,324)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/12251915142D

 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
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    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
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 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> (1,325)
1325

>  <Formula> (1,325)
C17H22BrNO3

>  <MolWeight> (1,325)
368.26548

>  <Cat> (1,325)
S1339

>  <Name> (1,325)
Galanthamine hydrobromide

>  <Synonyms> (1,325)
Reminyl

>  <Target> (1,325)
AChR
mAChRs

>  <Form> (1,325)
Hydrobromide

>  <CAS> (1,325)
19453

>  <URL> (1,325)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/12251915142D

 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
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  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> (1,326)
1326

>  <Formula> (1,326)
C18H25ClN4O

>  <MolWeight> (1,326)
348.8703

>  <Cat> (1,326)
S1345

>  <Name> (1,326)
Granisetron HCl

>  <Synonyms> (1,326)
Kytril

>  <Target> (1,326)
5-HT Receptor

>  <Form> (1,326)
Hydrochloride

>  <CAS> (1,326)
107007-99-8

>  <URL> (1,326)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/12251915142D

 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
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 29  1  0  0  0  0
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 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1327

>  <Formula> (1,327)
C26H28Cl2N4O4

>  <MolWeight> (1,327)
531.43092

>  <Cat> (1,327)
S1353

>  <Name> (1,327)
Ketoconazole

>  <Synonyms> (1,327)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,327)
P450

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
65277-42-1

>  <URL> (1,327)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/12251915142D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 22 18  1  0  0  0  0
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 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,328)
1328

>  <Formula> (1,328)
C18H11N3O2S

>  <MolWeight> (1,328)
333.36384

>  <Cat> (1,328)
S1360

>  <Name> (1,328)
GSK1059615

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
PI3K, mTOR

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
958852-01-2

>  <URL> (1,328)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/12251915142D

 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
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  3 19  2  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1329

>  <Formula> (1,329)
C10H17ClN2O4S3

>  <MolWeight> (1,329)
360.90098

>  <Cat> (1,329)
S1375

>  <Name> (1,329)
Dorzolamide HCL

>  <Synonyms> (1,329)
Trusopt, Cosopt

>  <Target> (1,329)
Carbonic Anhydrase

>  <Form> (1,329)
Hydrochloride

>  <CAS> (1,329)
130693-82-2

>  <URL> (1,329)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/12251915142D

 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
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 14  6  1  0  0  0  0
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,330)
1330

>  <Formula> (1,330)
C9H13N3O6

>  <MolWeight> (1,330)
259.21602

>  <Cat> (1,330)
S1384

>  <Name> (1,330)
Mizoribine (Bredinin)

>  <Synonyms> (1,330)
HE 69

>  <Target> (1,330)
DNA/RNA Synthesis

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
50924-49-7

>  <URL> (1,330)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/12251915142D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    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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  2 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
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 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1331

>  <Formula> (1,331)
C17H19FN4O4

>  <MolWeight> (1,331)
362.3555632

>  <Cat> (1,331)
S1464

>  <Name> (1,331)
Marbofloxacin

>  <Synonyms> (1,331)
Marbocyl, Zeniquin

>  <Target> (1,331)
Topoisomerase

>  <Form> (1,331)
Free Base

>  <CAS> (1,331)
115550-35-1

>  <URL> (1,331)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/12251915142D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,332)
1332

>  <Formula> (1,332)
C26H37FN6O6S2

>  <MolWeight> (1,332)
612.7369832

>  <Cat> (1,332)
S1494

>  <Name> (1,332)
LY2228820

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
p38 MAPK

>  <Form> (1,332)
Dimesylate

>  <CAS> (1,332)
862507-23-1

>  <URL> (1,332)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/12251915142D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,333)
1333

>  <Formula> (1,333)
C23H43N3O5

>  <MolWeight> (1,333)
441.60462

>  <Cat> (1,333)
S1506

>  <Name> (1,333)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,333)
Perindopril, Coversyl

>  <Target> (1,333)
RAAS

>  <Form> (1,333)
t-Butylamine

>  <CAS> (1,333)
107133-36-8

>  <URL> (1,333)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/12251915142D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,334)
1334

>  <Formula> (1,334)
C25H28N6O

>  <MolWeight> (1,334)
428.52942

>  <Cat> (1,334)
S1507

>  <Name> (1,334)
Irbesartan (Avapro)

>  <Synonyms> (1,334)
BMS-186295, SR-47436                                                                          

>  <Target> (1,334)
RAAS

>  <Form> (1,334)
Free Base

>  <CAS> (1,334)
138402-11-6

>  <URL> (1,334)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
Cidofovir .cdx
csChFnd80/12251915142D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C8H14N3O6P

>  <MolWeight> (1,335)
279.187021

>  <Cat> (1,335)
S1516

>  <Name> (1,335)
Cidofovir (Vistide)

>  <Synonyms> (1,335)
Vistide

>  <Target> (1,335)
Others

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
113852-37-2

>  <URL> (1,335)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/12251915142D

 25 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,336)
1336

>  <Formula> (1,336)
C19H32N2O4

>  <MolWeight> (1,336)
352.46838

>  <Cat> (1,336)
S1518

>  <Name> (1,336)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,336)
NeoProfen

>  <Target> (1,336)
COX

>  <Form> (1,336)
Lysine

>  <CAS> (1,336)
57469-77-9

>  <URL> (1,336)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,337)
1337

>  <Formula> (1,337)
C23H25ClN8OS

>  <MolWeight> (1,337)
497.0156

>  <Cat> (1,337)
S1519

>  <Name> (1,337)
CCT129202

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Aurora Kinase

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
942947-93-5

>  <URL> (1,337)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/12251915142D

 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
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M  END
>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C16H22ClN3

>  <MolWeight> (1,338)
291.81898

>  <Cat> (1,338)
S3146

>  <Name> (1,338)
Tripelennamine HCl

>  <Synonyms> (1,338)
N/A 

>  <Target> (1,338)
Histamine Receptor

>  <Form> (1,338)
HCl

>  <CAS> (1,338)
154-69-8

>  <URL> (1,338)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$

csChFnd80/12251915142D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,339)
1339

>  <Formula> (1,339)
C28H38N12O6S

>  <MolWeight> (1,339)
670.74312

>  <Cat> (1,339)
S3165

>  <Name> (1,339)
Abacavir sulfate

>  <Synonyms> (1,339)
N/A 

>  <Target> (1,339)
Reverse Transcriptase

>  <Form> (1,339)
Sulfate

>  <CAS> (1,339)
188062-50-2

>  <URL> (1,339)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/12251915142D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    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  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
  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  2  0  0  0  0
  2 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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 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
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
1340

>  <Formula> (1,340)
C23H27FN4O2

>  <MolWeight> (1,340)
410.4844832

>  <Cat> (1,340)
S1615

>  <Name> (1,340)
Risperidone (Risperdal)

>  <Synonyms> (1,340)
R 64 766, Risperdal

>  <Target> (1,340)
5-HT Receptor

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
106266-06-2

>  <URL> (1,340)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/12251915142D

 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
    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  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
    6.0706    0.7073    0.0000 N   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
    5.3682    3.3240    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
  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
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,341)
1341

>  <Formula> (1,341)
C10H13NO4

>  <MolWeight> (1,341)
211.21452

>  <Cat> (1,341)
S1642

>  <Name> (1,341)
Methyldopa (Aldomet)

>  <Synonyms> (1,341)
Aldoril 

>  <Target> (1,341)
Others

>  <Form> (1,341)
Free Base

>  <CAS> (1,341)
555-30-6

>  <URL> (1,341)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/12251915142D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1342

>  <Formula> (1,342)
C9H13N3O5

>  <MolWeight> (1,342)
243.21662

>  <Cat> (1,342)
S1648

>  <Name> (1,342)
Cytarabine

>  <Synonyms> (1,342)
N/A 

>  <Target> (1,342)
Others

>  <Form> (1,342)
Free Base

>  <CAS> (1,342)
147-94-4

>  <URL> (1,342)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/12251915142D

 32 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  2  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
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  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
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  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
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    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
    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> (1,343)
1343

>  <Formula> (1,343)
C24H30O6

>  <MolWeight> (1,343)
414.4914

>  <Cat> (1,343)
S1707

>  <Name> (1,343)
Eplerenone

>  <Synonyms> (1,343)
Inspra

>  <Target> (1,343)
Glucocorticoid Receptor

>  <Form> (1,343)
Free Base

>  <CAS> (1,343)
107724-20-9

>  <URL> (1,343)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Sodium butyrate.cdx
csChFnd80/12251915142D

  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> (1,344)
1344

>  <Formula> (1,344)
C4H7NaO2

>  <MolWeight> (1,344)
110.08695

>  <Cat> (1,344)
S1999

>  <Name> (1,344)
Sodium butyrate

>  <Synonyms> (1,344)
Butyric acid sodium salt

>  <Target> (1,344)
HDAC

>  <Form> (1,344)
Sodium Salt

>  <CAS> (1,344)
156-54-7

>  <URL> (1,344)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/12251915142D

  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> (1,345)
1345

>  <Formula> (1,345)
Na3O4V

>  <MolWeight> (1,345)
183.90841

>  <Cat> (1,345)
S2000

>  <Name> (1,345)
Sodium orthovanadate

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
ATPase

>  <Form> (1,345)
Sodium Salt

>  <CAS> (1,345)
13721-39-6

>  <URL> (1,345)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Fudosteine.cdx
csChFnd80/12251915142D

 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> (1,346)
1346

>  <Formula> (1,346)
C6H13NO3S

>  <MolWeight> (1,346)
179.23732

>  <Cat> (1,346)
S2129

>  <Name> (1,346)
Fudosteine

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Others

>  <Form> (1,346)
Free Base

>  <CAS> (1,346)
13189-98-5

>  <URL> (1,346)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
Neratinib.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,347)
1347

>  <Formula> (1,347)
C30H29ClN6O3

>  <MolWeight> (1,347)
557.04266

>  <Cat> (1,347)
S2150

>  <Name> (1,347)
Neratinib (HKI-272)

>  <Synonyms> (1,347)
N/A 

>  <Target> (1,347)
HER2, EGFR

>  <Form> (1,347)
Free Base

>  <CAS> (1,347)
698387-09-6

>  <URL> (1,347)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,348)
1348

>  <Formula> (1,348)
C23H24FN6Na2O9P

>  <MolWeight> (1,348)
624.4231642

>  <Cat> (1,348)
S2206

>  <Name> (1,348)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,348)
N/A 

>  <Target> (1,348)
Syk

>  <Form> (1,348)
Sodium Salt

>  <CAS> (1,348)
1025687-58-4

>  <URL> (1,348)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,349)
1349

>  <Formula> (1,349)
C15H18N2O

>  <MolWeight> (1,349)
242.31622

>  <Cat> (1,349)
S2251

>  <Name> (1,349)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
AChR & GluR

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
102518-79-6

>  <URL> (1,349)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/12251915142D

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  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> (1,350)
1350

>  <Formula> (1,350)
C24H30ClNO3

>  <MolWeight> (1,350)
415.9529

>  <Cat> (1,350)
S2462

>  <Name> (1,350)
Donepezil HCl (Aricept)

>  <Synonyms> (1,350)
N/A 

>  <Target> (1,350)
AChR

>  <Form> (1,350)
Hydrochloride

>  <CAS> (1,350)
120011-70-3

>  <URL> (1,350)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/12251915142D

 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> (1,351)
1351

>  <Formula> (1,351)
C35H38Cl2N8O4

>  <MolWeight> (1,351)
705.63342

>  <Cat> (1,351)
S2476

>  <Name> (1,351)
Itraconazole (Sporanox)

>  <Synonyms> (1,351)
Sporanox

>  <Target> (1,351)
P450 (e.g. CYP17)

>  <Form> (1,351)
Free Base

>  <CAS> (1,351)
84625-61-6

>  <URL> (1,351)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/12251915142D

 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> (1,352)
1352

>  <Formula> (1,352)
C12H19BrN2O2

>  <MolWeight> (1,352)
303.19546

>  <Cat> (1,352)
S2490

>  <Name> (1,352)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (1,352)
Prostigmin, Vagostigmin

>  <Target> (1,352)
AChR

>  <Form> (1,352)
Bromide

>  <CAS> (1,352)
114-80-7

>  <URL> (1,352)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/12251915142D

 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> (1,353)
1353

>  <Formula> (1,353)
C22H23ClN2O8

>  <MolWeight> (1,353)
478.87962

>  <Cat> (1,353)
S2527

>  <Name> (1,353)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,353)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,353)
Antifection

>  <Form> (1,353)
Hydrochloride 

>  <CAS> (1,353)
3963-95-9

>  <URL> (1,353)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
untitled.cdx
csChFnd80/12251915142D

 29 31  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
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    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
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   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
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p38 MAPK 

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Free Base

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745833-23-2

>  <URL> (1,354)
http://www.selleckchem.com/products/VX-702.html

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NUTRESTORE (glutamine).cdx
csChFnd80/12251915142D

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L-Glutamine

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N/A

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Others

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Free Base

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56-85-9

>  <URL> (1,355)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/12251915142D

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C22H22FN3O3

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S2232

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Ketanserin (Vulketan Gel)

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R 41468, Vulketan Gel

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5-HT Receptor

>  <Form> (1,356)
Free Base

>  <CAS> (1,356)
74050-98-9

>  <URL> (1,356)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
PK-1587.cdx
csChFnd80/12251915142D

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>  <Formula> (1,357)
C32H41N9O4

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>  <Cat> (1,357)
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>  <Name> (1,357)
PF-05212384 (PKI-587)

>  <Synonyms> (1,357)
N/A 

>  <Target> (1,357)
mTOR, PI3K

>  <Form> (1,357)
Free Base

>  <CAS> (1,357)
1197160-78-3

>  <URL> (1,357)
http://www.selleckchem.com/products/pki587.html

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3.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,358)
1359

>  <Formula> (1,358)
C26H24F4N6O

>  <MolWeight> (1,358)
512.5019728

>  <Cat> (1,358)
S2157

>  <Name> (1,358)
Taladegib (LY2940680)

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Hedgehog, Smoothened

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
1258861-20-9

>  <URL> (1,358)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/12251915142D

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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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 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,359)
1360

>  <Formula> (1,359)
C6H13Cl2N7O3

>  <MolWeight> (1,359)
302.11852

>  <Cat> (1,359)
S2560

>  <Name> (1,359)
Amiloride hydrochloride dihydrate

>  <Synonyms> (1,359)
MK-870

>  <Target> (1,359)
Sodium Channel

>  <Form> (1,359)
hydrochloride & dihydrate

>  <CAS> (1,359)
17440-83-4

>  <URL> (1,359)
http://www.selleckchem.com/products/amilorida.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/12251915142D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,360)
1361

>  <Formula> (1,360)
C25H19NO3S

>  <MolWeight> (1,360)
413.48826

>  <Cat> (1,360)
S2638

>  <Name> (1,360)
NU7441(KU-57788)

>  <Synonyms> (1,360)
N/A 

>  <Target> (1,360)
DNA-PK, PI3K

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
503468-95-9 

>  <URL> (1,360)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/12251915142D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,361)
1362

>  <Formula> (1,361)
C15H18BrN7

>  <MolWeight> (1,361)
376.25432

>  <Cat> (1,361)
S2735

>  <Name> (1,361)
MK-8776 (SCH 900776)

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
CHK

>  <Form> (1,361)
Free Base

>  <CAS> (1,361)
891494-63-6

>  <URL> (1,361)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/12251915142D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,362)
1363

>  <Formula> (1,362)
C25H29Cl3N2

>  <MolWeight> (1,362)
463.87016

>  <Cat> (1,362)
S1986

>  <Name> (1,362)
Meclizine dihydrochloride

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Others

>  <Form> (1,362)
Dihydrochloride

>  <CAS> (1,362)
1104-22-9

>  <URL> (1,362)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/12251915142D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,363)
1364

>  <Formula> (1,363)
C14H15Cl2NS

>  <MolWeight> (1,363)
300.2466

>  <Cat> (1,363)
S1984

>  <Name> (1,363)
Ticlopidine hydrochloride

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
P2 Receptor

>  <Form> (1,363)
Hydrochloride

>  <CAS> (1,363)
53885-35-1

>  <URL> (1,363)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/12251915142D

 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
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 13  8  1  0  0  0  0
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 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,364)
1365

>  <Formula> (1,364)
C19H23Cl2N5O

>  <MolWeight> (1,364)
408.32482

>  <Cat> (1,364)
S2582

>  <Name> (1,364)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,364)
N/A 

>  <Target> (1,364)
5-HT Receptor

>  <Form> (1,364)
Hydrochloride

>  <CAS> (1,364)
25332-39-2 

>  <URL> (1,364)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Epalrestat.cdx
csChFnd80/12251915142D

 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
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 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,365)
1366

>  <Formula> (1,365)
C15H13NO3S2

>  <MolWeight> (1,365)
319.39862

>  <Cat> (1,365)
S2035

>  <Name> (1,365)
Epalrestat

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Others

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
82159-09-9

>  <URL> (1,365)
http://www.selleckchem.com/products/epalrestat.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/12251915142D

 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
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    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
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,366)
1367

>  <Formula> (1,366)
C18H34ClN2O8PS

>  <MolWeight> (1,366)
504.962921

>  <Cat> (1,366)
S2048

>  <Name> (1,366)
Clindamycin phosphate

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Antifection

>  <Form> (1,366)
Free Base

>  <CAS> (1,366)
24729-96-2

>  <URL> (1,366)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/12251915142D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0980    1.7597    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,367)
1368

>  <Formula> (1,367)
C2H8O7P2

>  <MolWeight> (1,367)
206.028242

>  <Cat> (1,367)
S1857

>  <Name> (1,367)
Etidronate (Didronel)

>  <Synonyms> (1,367)
N/A 

>  <Target> (1,367)
phosphatase

>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
2809-21-4

>  <URL> (1,367)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/12251915142D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,368)
1369

>  <Formula> (1,368)
C13H10ClN3O4S2

>  <MolWeight> (1,368)
371.8192

>  <Cat> (1,368)
S2047

>  <Name> (1,368)
Lornoxicam (Xefo)

>  <Synonyms> (1,368)
N/A 

>  <Target> (1,368)
COX

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
70374-39-9

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Plerixafor 8HCl (DB06809)

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AMD3100 

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CXCR

>  <Form> (1,372)
Octahydrochloride 

>  <CAS> (1,372)
155148-31-5

>  <URL> (1,372)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/12251915142D

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1374

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C17H12N4

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S2805

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TGF-beta/Smad

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Free Base

>  <CAS> (1,373)
396129-53-6

>  <URL> (1,373)
http://www.selleckchem.com/products/ly364947.html

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Torin 1.cdx
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mTOR

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Free Base

>  <CAS> (1,374)
1222998-36-8

>  <URL> (1,374)
http://www.selleckchem.com/products/torin-1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,375)
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5-HT Receptor

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HCL

>  <CAS> (1,375)
135729-62-3

>  <URL> (1,375)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
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PI3K

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Free Base

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925705-73-3

>  <URL> (1,376)
http://www.selleckchem.com/products/tg-100713.html

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AChR

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242478-38-2

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Wnt/beta-catenin

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1118807-13-8

>  <URL> (1,378)
https://www.selleckchem.com/products/ky02111.html

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PAK

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42521-82-4

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MMP

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Free Base

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142880-36-2

>  <URL> (1,386)
https://www.selleckchem.com/products/gm6001.html

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Histone Methyltransferase

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Free Base

>  <CAS> (1,387)
1338466-77-5

>  <URL> (1,387)
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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CDK

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HCl

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920113-03-7

>  <URL> (1,389)
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172889-26-8

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ATM/ATR

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Free Base

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905973-89-9

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$$$$
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csChFnd80/12251915142D

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Vitamin

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137-88-2

>  <URL> (1,392)
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EGFR

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Free Base

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1375465-09-0

>  <URL> (1,399)
http://www.selleckchem.com/products/cnx-2006.html

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GZD824 Dimesylate 

>  <Synonyms> (1,400)
N/A

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Bcr-Abl

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Mesylate

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1421783-64-3

>  <URL> (1,400)
http://www.selleckchem.com/products/gzd824.html

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LDN-57444

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N/A

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Proteasome

>  <Form> (1,401)
Free Base

>  <CAS> (1,401)
668467-91-2

>  <URL> (1,401)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
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csChFnd80/12251915142D

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>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
2645-32-1

>  <URL> (1,407)
http://www.selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,408)
1409

>  <Formula> (1,408)
C25H21N3O

>  <MolWeight> (1,408)
379.45374

>  <Cat> (1,408)
S7037

>  <Name> (1,408)
Wnt-C59 (C59)

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Wnt/beta-catenin

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
1243243-89-1

>  <URL> (1,408)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
>  <Mol_ID> (1,409)
1410

>  <Cat> (1,409)
S4234

>  <Name> (1,409)
Capreomycin Sulfate

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
Antifection

>  <Form> (1,409)
Sulfate

>  <CAS> (1,409)
1405-37-4

>  <URL> (1,409)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
D-Phenylalanine.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,410)
1411

>  <Formula> (1,410)
C9H11NO2

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S4153

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D-Phenylalanine

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N/A

>  <Target> (1,410)
Others

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
673-06-3

>  <URL> (1,410)
http://www.selleckchem.com/products/d-phenylalanine.html

$$$$
Nefopam HCl.cdx
csChFnd80/12251915142D

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1412

>  <Formula> (1,411)
C17H20ClNO

>  <MolWeight> (1,411)
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>  <Cat> (1,411)
S4180

>  <Name> (1,411)
Nefopam HCl

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Others

>  <Form> (1,411)
Hydrochloride

>  <CAS> (1,411)
23327-57-3

>  <URL> (1,411)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
NLG-919.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,412)
1413

>  <Formula> (1,412)
C18H22N2O

>  <MolWeight> (1,412)
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>  <Cat> (1,412)
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>  <Name> (1,412)
NLG919

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
IDO

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
1402836-58-1

>  <URL> (1,412)
http://www.selleckchem.com/products/nlg919.html

$$$$
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csChFnd80/12251915142D

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Antifection

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1263-89-4

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177355-84-9

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66701-25-5

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E1 Activating

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
418805-02-4

>  <URL> (1,417)
http://www.selleckchem.com/products/pyr-41.html

$$$$
Bromosporine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,418)
1419

>  <Formula> (1,418)
C17H20N6O4S

>  <MolWeight> (1,418)
404.4435

>  <Cat> (1,418)
S7233

>  <Name> (1,418)
Bromosporine

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Epigenetic Reader Domain

>  <Form> (1,418)
Free Base

>  <URL> (1,418)
http://www.selleckchem.com/products/bromosporine.html

$$$$
14028-44-5.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,419)
1420

>  <Formula> (1,419)
C17H16ClN3O

>  <MolWeight> (1,419)
313.78144

>  <Cat> (1,419)
S4218

>  <Name> (1,419)
Amoxapine

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
GlyT

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
14028-44-5

>  <URL> (1,419)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,420)
1421

>  <Formula> (1,420)
C23H28ClN3O7

>  <MolWeight> (1,420)
493.93732

>  <Cat> (1,420)
S4226

>  <Name> (1,420)
Minocycline HCl

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Antifectio

>  <Form> (1,420)
Hydrochloride

>  <CAS> (1,420)
13614-98-7

>  <URL> (1,420)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
NSC 405020.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,421)
1422

>  <Formula> (1,421)
C12H15Cl2NO

>  <MolWeight> (1,421)
260.1596

>  <Cat> (1,421)
S8072

>  <Name> (1,421)
NSC 405020

>  <Synonyms> (1,421)
STK029746

>  <Target> (1,421)
MMP

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
2044451

>  <URL> (1,421)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
AZD1080.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,422)
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C19H18N4O2

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334.37182

>  <Cat> (1,422)
S7145

>  <Name> (1,422)
AZD1080

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
GSK-3

>  <Form> (1,422)
Free Base

>  <CAS> (1,422)
612487-72-6

>  <URL> (1,422)
http://www.selleckchem.com/products/azd1080.html

$$$$
192441-08-0.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,423)
1424

>  <Formula> (1,423)
C10H8BrN5OS

>  <MolWeight> (1,423)
326.17242

>  <Cat> (1,423)
S8056

>  <Name> (1,423)
Lomeguatrib

>  <Synonyms> (1,423)
PaTrin-2

>  <Target> (1,423)
DNA Methyltransferase

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
192441-08-0

>  <URL> (1,423)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
EPZ005687.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,424)
1425

>  <Formula> (1,424)
C32H37N5O3

>  <MolWeight> (1,424)
539.66788

>  <Cat> (1,424)
S7004

>  <Name> (1,424)
EPZ005687

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Histone Methyltransferase

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
1396772-26-1

>  <URL> (1,424)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,425)
1426

>  <Formula> (1,425)
C25H32F3N7O2

>  <MolWeight> (1,425)
519.5624896

>  <Cat> (1,425)
S7040

>  <Name> (1,425)
AZD3514

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Androgen Receptor

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
1240299-33-5

>  <URL> (1,425)
http://www.selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
csChFnd80/12251915142D

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RAAS

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Free Base

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130663-39-7

>  <URL> (1,426)
http://www.selleckchem.com/products/pd123319.html

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csChFnd80/12251915142D

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Free Base

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312636-16-1

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http://www.selleckchem.com/products/ski-ii.html

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MEK162 (ARRY-438162).cdx
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MEK

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Free Base

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606143-89-9

>  <URL> (1,428)
http://www.selleckchem.com/products/mek162.html

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csChFnd80/12251915142D

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Brefeldin A 

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BFA

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ATPase

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Free Base

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20350-15-6

>  <URL> (1,429)
http://www.selleckchem.com/products/brefeldin-a.html

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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,431)
1432

>  <Formula> (1,431)
C16H11FN6O

>  <MolWeight> (1,431)
322.2965432

>  <Cat> (1,431)
S7124

>  <Name> (1,431)
SC144

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
P-gp

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
895158-95-9

>  <URL> (1,431)
http://www.selleckchem.com/products/sc144.html

$$$$
TIC10.cdx
csChFnd80/12251915142D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,432)
1433

>  <Formula> (1,432)
C24H26N4O

>  <MolWeight> (1,432)
386.48944

>  <Cat> (1,432)
S7127

>  <Name> (1,432)
TIC10 analogue

>  <Synonyms> (1,432)
TRAIL-inducing Compound 10

>  <Target> (1,432)
Akt

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
41276-02-2

>  <URL> (1,432)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,433)
1434

>  <Formula> (1,433)
C22H22ClN5O2

>  <MolWeight> (1,433)
423.89538

>  <Cat> (1,433)
S7189

>  <Name> (1,433)
I-BET-762

>  <Synonyms> (1,433)
GSK525762, GSK525762A

>  <Target> (1,433)
Epigenetic Reader Domain

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
1260907-17-2

>  <URL> (1,433)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/12251915142D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,434)
1435

>  <Formula> (1,434)
C16H10BrN3O2

>  <MolWeight> (1,434)
356.1735

>  <Cat> (1,434)
S7198

>  <Name> (1,434)
BIO

>  <Synonyms> (1,434)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (1,434)
GSK-3

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
667463-62-9

>  <URL> (1,434)
http://www.selleckchem.com/products/bio.html

$$$$
>  <Mol_ID> (1,435)
1436

>  <Cat> (1,435)
S7204

>  <Name> (1,435)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Microtubule Associated

>  <Form> (1,435)
Disodium salt

>  <CAS> (1,435)
168555-66-6

>  <URL> (1,435)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/12251915142D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  4 15  1  1  0  0  0
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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
1437

>  <Formula> (1,436)
C9H16N2O4S

>  <MolWeight> (1,436)
248.29934

>  <Cat> (1,436)
S7213

>  <Name> (1,436)
Thiamet G 

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

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1009816-48-1

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446859-33-2

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

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RGFP966

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HDAC

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1396841-57-8

>  <URL> (1,438)
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csChFnd80/12251915142D

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Ferroptosis

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347174-05-4

>  <URL> (1,439)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

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AZD2858.cdx
csChFnd80/12251915142D

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AZD2858

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GSK-3

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>  <CAS> (1,440)
486424-20-8

>  <URL> (1,440)
http://www.selleckchem.com/products/azd2858.html

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¦Â-Lapachone (ARQ-501).cdx
csChFnd80/12251915142D

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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> (1,441)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/12251915142D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 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
    3.6373    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    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
    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
    5.7377    0.0634    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
  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  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  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1443

>  <Formula> (1,442)
C23H26ClNO

>  <MolWeight> (1,442)
367.91164

>  <Cat> (1,442)
S8004

>  <Name> (1,442)
ZM 39923 HCl

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
JAK

>  <Form> (1,442)
HCl

>  <CAS> (1,442)
1021868-92-7

>  <URL> (1,442)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/12251915142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
1444

>  <Formula> (1,443)
C18H14N2O4

>  <MolWeight> (1,443)
322.31476

>  <Cat> (1,443)
S8047

>  <Name> (1,443)
Dynasore

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Dynamin

>  <Form> (1,443)
Free Base

>  <CAS> (1,443)
304448-55-3

>  <URL> (1,443)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/12251915142D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1445

>  <Formula> (1,444)
C12H11N3O

>  <MolWeight> (1,444)
213.23524

>  <Cat> (1,444)
S8076

>  <Name> (1,444)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Dehydrogenase

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
91396-88-2

>  <URL> (1,444)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/12251915142D

 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> (1,445)
1446

>  <Formula> (1,445)
C28H40BrN7O4

>  <MolWeight> (1,445)
618.5657

>  <Cat> (1,445)
S7079

>  <Name> (1,445)
SGC 0946

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
Histone Methyltransferase

>  <Form> (1,445)
Free Base

>  <URL> (1,445)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,446)
1447

>  <Formula> (1,446)
C14H11Cl3N2O3

>  <MolWeight> (1,446)
361.60774

>  <Cat> (1,446)
S8077

>  <Name> (1,446)
RI-1

>  <Synonyms> (1,446)
RAD51 inhibitor 1

>  <Target> (1,446)
Others

>  <Form> (1,446)
Free Base

>  <CAS> (1,446)
415713-60-9

>  <URL> (1,446)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,447)
1448

>  <Formula> (1,447)
C26H27N5O5S2

>  <MolWeight> (1,447)
553.65308

>  <Cat> (1,447)
S7207

>  <Name> (1,447)
Ro 31-8220 Mesylate

>  <Synonyms> (1,447)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,447)
PKC

>  <Form> (1,447)
Mesylate

>  <CAS> (1,447)
138489-18-6

>  <URL> (1,447)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
AZD1981.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,448)
1449

>  <Formula> (1,448)
C19H17ClN2O3S

>  <MolWeight> (1,448)
388.86788

>  <Cat> (1,448)
S7263

>  <Name> (1,448)
AZD1981

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
GPR

>  <Form> (1,448)
Free Base

>  <CAS> (1,448)
802904-66-1

>  <URL> (1,448)
http://www.selleckchem.com/products/azd1981.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,449)
1450

>  <Formula> (1,449)
C32H43NO4

>  <MolWeight> (1,449)
505.68812

>  <Cat> (1,449)
S8078

>  <Name> (1,449)
Bardoxolone Methyl

>  <Synonyms> (1,449)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,449)
I¦ÊB/IKK

>  <Form> (1,449)
Free Base

>  <CAS> (1,449)
218600-53-4

>  <URL> (1,449)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,450)
1451

>  <Formula> (1,450)
C15H17FN6O2S

>  <MolWeight> (1,450)
364.3978832

>  <Cat> (1,450)
S7018

>  <Name> (1,450)
CZC24832

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,450)
Free Base

>  <CAS> (1,450)
1159824-67-5

>  <URL> (1,450)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,451)
1452

>  <Formula> (1,451)
C27H23N7O

>  <MolWeight> (1,451)
461.51782

>  <Cat> (1,451)
S7276

>  <Name> (1,451)
SGI-1027

>  <Synonyms> (1,451)
DNA Methyltransferase Inhibitor II

>  <Target> (1,451)
DNA Methyltransferase

>  <Form> (1,451)
Free Base

>  <CAS> (1,451)
1020149-73-8

>  <URL> (1,451)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,452)
1453

>  <Formula> (1,452)
C18H18F3N3O

>  <MolWeight> (1,452)
349.3502296

>  <Cat> (1,452)
S7270

>  <Name> (1,452)
SRPIN340

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
Others

>  <Form> (1,452)
Free Base

>  <CAS> (1,452)
218156-96-8

>  <URL> (1,452)
http://www.selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,453)
1454

>  <Formula> (1,453)
C30H22N4O2

>  <MolWeight> (1,453)
470.52128

>  <Cat> (1,453)
S8050

>  <Name> (1,453)
ETP-46464

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
mTOR

>  <Form> (1,453)
Free Base

>  <CAS> (1,453)
1345675-02-6

>  <URL> (1,453)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,454)
1455

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C17H14F2N2

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Golgicide A

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N/A

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ATPase

>  <Form> (1,454)
Free Base

>  <CAS> (1,454)
1139889-93-2

>  <URL> (1,454)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
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csChFnd80/12251915142D

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>  <Name> (1,455)
XL388

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N/A

>  <Target> (1,455)
mTOR

>  <Form> (1,455)
Free Base

>  <CAS> (1,455)
1251156-08-7

>  <URL> (1,455)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/12251915142D

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1457

>  <Formula> (1,456)
C27H28F3N7O3

>  <MolWeight> (1,456)
555.5515296

>  <Cat> (1,456)
S7284

>  <Name> (1,456)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,456)
CNX-419, AVL-301

>  <Target> (1,456)
EGFR

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
1374640-70-6

>  <URL> (1,456)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,457)
1458

>  <Formula> (1,457)
C24H27Cl2N5O

>  <MolWeight> (1,457)
472.41008

>  <Cat> (1,457)
S7306

>  <Name> (1,457)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,457)
BML-275,Compound C

>  <Target> (1,457)
AMPK

>  <Form> (1,457)
Dihydrochloride

>  <CAS> (1,457)
1219168-18-9

>  <URL> (1,457)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,458)
1459

>  <Formula> (1,458)
C25H30N6O

>  <MolWeight> (1,458)
430.5453

>  <Cat> (1,458)
S7319

>  <Name> (1,458)
EHop-016

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Rac

>  <Form> (1,458)
Free Base

>  <CAS> (1,458)
1380432-32-5

>  <URL> (1,458)
http://www.selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,459)
1460

>  <Formula> (1,459)
C16H16F3N3O3

>  <MolWeight> (1,459)
355.3117496

>  <Cat> (1,459)
S7125

>  <Name> (1,459)
KPT-185

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
CRM1

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
1333151-73-7

>  <URL> (1,459)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,460)
1461

>  <Formula> (1,460)
C16H10F8N4O

>  <MolWeight> (1,460)
426.2640256

>  <Cat> (1,460)
S7251

>  <Name> (1,460)
KPT-276

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
CRM1

>  <Form> (1,460)
Free Base

>  <CAS> (1,460)
1421919-75-6

>  <URL> (1,460)
http://www.selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,461)
1462

>  <Formula> (1,461)
C24H21F2NO4

>  <MolWeight> (1,461)
425.4246464

>  <Cat> (1,461)
S7214

>  <Name> (1,461)
Skepinone-L

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
p38 MAPK

>  <Form> (1,461)
Free Base

>  <CAS> (1,461)
1221485-83-1

>  <URL> (1,461)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/12251915142D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,462)
1463

>  <Formula> (1,462)
C9H16ClNO2

>  <MolWeight> (1,462)
205.68184

>  <Cat> (1,462)
S4301

>  <Name> (1,462)
Aceclidine Hydrochloride

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Others

>  <Form> (1,462)
Hydrochloride

>  <CAS> (1,462)
56715-13-0

>  <URL> (1,462)
http://www.selleckchem.com/products/atenolol.html

$$$$
>  <Mol_ID> (1,463)
1464

>  <Cat> (1,463)
S4305

>  <Name> (1,463)
anisotropine methylbromide

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Others

>  <Form> (1,463)
methylbromide

>  <CAS> (1,463)
80-50-2

>  <URL> (1,463)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/12251915142D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,464)
1465

>  <Formula> (1,464)
C22H29KO4

>  <MolWeight> (1,464)
396.56156

>  <Cat> (1,464)
S4392

>  <Name> (1,464)
Potassium Canrenoate

>  <Synonyms> (1,464)
Canrenoic Acid Potassium Salt

>  <Target> (1,464)
Others

>  <Form> (1,464)
Canrenoate

>  <CAS> (1,464)
102731

>  <URL> (1,464)
http://www.selleckchem.com/products/potassium-canrenoate.html

$$$$
ethoxzolamide.cdx
csChFnd80/12251915142D

 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
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    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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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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  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> (1,465)
1466

>  <Formula> (1,465)
C9H10N2O3S2

>  <MolWeight> (1,465)
258.3173

>  <Cat> (1,465)
S4326

>  <Name> (1,465)
ethoxzolamide

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Others

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
452-35-7

>  <URL> (1,465)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
mepenzolate bromide.cdx
csChFnd80/12251915142D

 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    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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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2690    0.3854    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
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  8 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
1467

>  <Formula> (1,466)
C21H26BrNO3

>  <MolWeight> (1,466)
420.34004

>  <Cat> (1,466)
S4375

>  <Name> (1,466)
mepenzolate bromide

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Others

>  <Form> (1,466)
bromide

>  <CAS> (1,466)
76-90-4

>  <URL> (1,466)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mepiroxol.cdx
csChFnd80/12251915142D

  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
    2.4246    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.7997    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.1995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.7398    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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  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,467)
1468

>  <Formula> (1,467)
C6H7NO2

>  <MolWeight> (1,467)
125.12528

>  <Cat> (1,467)
S4333

>  <Name> (1,467)
mepiroxol

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
6968-72-5

>  <URL> (1,467)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
meticrane.cdx
csChFnd80/12251915142D

 17 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
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    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
    6.0578    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
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,468)
1469

>  <Formula> (1,468)
C10H13NO4S2

>  <MolWeight> (1,468)
275.34452

>  <Cat> (1,468)
S4339

>  <Name> (1,468)
meticrane

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Others

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
1084-65-7

>  <URL> (1,468)
http://www.selleckchem.com/products/meticrane.html

$$$$
nialamide.cdx
csChFnd80/12251915142D

 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
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    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
    0.0042    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1470

>  <Formula> (1,469)
C16H18N4O2

>  <MolWeight> (1,469)
298.33972

>  <Cat> (1,469)
S4342

>  <Name> (1,469)
nialamide

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Others

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
18969

>  <URL> (1,469)
http://www.selleckchem.com/products/nialamide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/12251915142D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,470)
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>  <Formula> (1,470)
C23H32ClNO2

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>  <Cat> (1,470)
S4381

>  <Name> (1,470)
proadifen hydrochloride

>  <Synonyms> (1,470)
SKF 525-A HCl

>  <Target> (1,470)
Others

>  <Form> (1,470)
hydrochloride

>  <CAS> (1,470)
62-68-0

>  <URL> (1,470)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,471)
1472

>  <Formula> (1,471)
C19H30ClNO

>  <MolWeight> (1,471)
323.9006

>  <Cat> (1,471)
S4349

>  <Name> (1,471)
procyclidine hydrochloride

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Others

>  <Form> (1,471)
hydrochloride

>  <CAS> (1,471)
1508-76-5

>  <URL> (1,471)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,472)
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>  <Formula> (1,472)
C13H15ClN2

>  <MolWeight> (1,472)
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>  <Cat> (1,472)
S4357

>  <Name> (1,472)
tacrine hydrochlorid

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Others

>  <Form> (1,472)
hydrochlorid

>  <CAS> (1,472)
1684-40-8

>  <URL> (1,472)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
Ebastine.cdx
csChFnd80/12251915142D

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1474

>  <Formula> (1,473)
C32H39NO2

>  <MolWeight> (1,473)
469.65756

>  <Cat> (1,473)
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>  <Name> (1,473)
Ebastine

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
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>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
90729-43-4

>  <URL> (1,473)
http://www.selleckchem.com/products/ebastine.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (1,474)
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>  <Formula> (1,474)
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>  <MolWeight> (1,474)
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>  <Synonyms> (1,474)
N/A

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I¦ÊB/IKK

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
445430-58-0

>  <URL> (1,474)
http://www.selleckchem.com/products/bms-345541.html

$$$$
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csChFnd80/12251915142D

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Hedgehog/Smoothened

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Free Base

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1059734-66-5

>  <URL> (1,475)
http://www.selleckchem.com/products/bms-833923.html

$$$$
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Tazemetostat (EPZ-6438)

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E7438

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Histone Methyltransferase

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Free Base

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1403254-99-8

>  <URL> (1,476)
http://www.selleckchem.com/products/epz-6438.html

$$$$
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CFTR

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1191252-49-9

>  <URL> (1,477)
http://www.selleckchem.com/products/iowh032.html

$$$$
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307510-92-5

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1228591-30-7

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1431612-23-5

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MM-102

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HMTase Inhibitor IX

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Histone Methyltransferase

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Free Base

>  <CAS> (1,490)
1417329-24-8

>  <URL> (1,490)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/12251915142D

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JAK

>  <Form> (1,491)
Free Base

>  <CAS> (1,491)
937272-79-2

>  <URL> (1,491)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Rilpivirine.cdx
csChFnd80/12251915142D

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C22H18N6

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Rilpivirine

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R278474, TMC278

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Reverse Transcriptase

>  <Form> (1,492)
Free Base

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500287-72-9

>  <URL> (1,492)
http://www.selleckchem.com/products/rilpivirine.html

$$$$
JSH-23.cdx
csChFnd80/12251915142D

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NF-¦ÊB

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749886-87-1

>  <URL> (1,493)
http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,503)
1504

>  <Formula> (1,503)
C17H16O4

>  <MolWeight> (1,503)
284.30654

>  <Cat> (1,503)
S7414

>  <Name> (1,503)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (1,503)
CAPE, Phenylethyl Caffeate

>  <Target> (1,503)
NF-¦ÊB

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
104594-70-9

>  <URL> (1,503)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,504)
1505

>  <Formula> (1,504)
C29H40N8O3S

>  <MolWeight> (1,504)
580.7447

>  <Cat> (1,504)
S8054

>  <Name> (1,504)
ASP3026

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
ALK

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
1097917-15-1

>  <URL> (1,504)
http://www.selleckchem.com/products/asp3026.html

$$$$
LGK-974.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,505)
1506

>  <Formula> (1,505)
C23H20N6O

>  <MolWeight> (1,505)
396.4445

>  <Cat> (1,505)
S7143

>  <Name> (1,505)
LGK-974

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
Wnt/beta-catenin

>  <Form> (1,505)
Free Base

>  <CAS> (1,505)
1243244-14-5

>  <URL> (1,505)
http://www.selleckchem.com/products/lgk-974.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,506)
1507

>  <Formula> (1,506)
C11H8O4

>  <MolWeight> (1,506)
204.17882

>  <Cat> (1,506)
S7272

>  <Name> (1,506)
4¦Ì8C

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Others

>  <Form> (1,506)
Free Base

>  <CAS> (1,506)
14003-96-4

>  <URL> (1,506)
http://www.selleckchem.com/products/4u8c.html

$$$$
AZ20.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,520)
1521

>  <Formula> (1,520)
C17H21N3O

>  <MolWeight> (1,520)
283.36814

>  <Cat> (1,520)
S7364

>  <Name> (1,520)
Atglistatin

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
Lipase

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
1469924-27-3

>  <URL> (1,520)
http://www.selleckchem.com/products/atglistatin.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/12251915142D

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M  END
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1522

>  <Formula> (1,521)
C19H19N3O2

>  <MolWeight> (1,521)
321.37306

>  <Cat> (1,521)
S7438

>  <Name> (1,521)
ME0328

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
PARP

>  <Form> (1,521)
Free Base

>  <CAS> (1,521)
1445251-22-8

>  <URL> (1,521)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/12251915142D

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 10  6  1  0  0  0  0
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M  END
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1523

>  <Formula> (1,522)
C17H30N2O5

>  <MolWeight> (1,522)
342.4305

>  <Cat> (1,522)
S7393

>  <Name> (1,522)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (1,522)
E-64d

>  <Target> (1,522)
Cysteine Protease

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
88321-09-9

>  <URL> (1,522)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,523)
1524

>  <Formula> (1,523)
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>  <MolWeight> (1,523)
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>  <Cat> (1,523)
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>  <Name> (1,523)
BTB06584

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
ATPase

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
219793-45-0

>  <URL> (1,523)
http://www.selleckchem.com/products/btb06584.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (1,524)
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>  <Formula> (1,524)
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>  <MolWeight> (1,524)
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iodide

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343351-67-7

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315704-66-6

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442632-72-6

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1164470-53-4

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http://www.selleckchem.com/products/sal003.html

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236392-56-6

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1314241-44-5

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http://www.selleckchem.com/products/unc669.html

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TGF-beta/Smad

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1062368-62-0

>  <URL> (1,532)
http://www.selleckchem.com/products/ldn-193189-HCl.html

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6960-45-8

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288250-47-5

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1403783-31-2

>  <URL> (1,540)
http://www.selleckchem.com/products/nexturastat-a.html

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1432660-47-3

>  <URL> (1,541)
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252017-04-2

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CDK

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1285702-20-6

>  <URL> (1,543)
http://www.selleckchem.com/products/ml167.html

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TGF-beta/Smad

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1062368-49-3

>  <URL> (1,544)
http://www.selleckchem.com/products/ml347.html

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csChFnd80/12251915142D

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C19H18ClN3O4

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387.81692

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S7458

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VER-49009

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CCT0129397

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HSP

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Free Base

>  <CAS> (1,545)
940289-57-6

>  <URL> (1,545)
http://www.selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/12251915142D

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Entospletinib (GS-9973)

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Syk

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1229208-44-9

>  <URL> (1,546)
http://www.selleckchem.com/products/gs-9973.html

$$$$
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csChFnd80/12251915142D

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C17H22Cl2N2O3S

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>  <Name> (1,547)
K-Ras(G12C) inhibitor 6

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>  <Target> (1,547)
Rho

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
No

>  <URL> (1,547)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
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>  <Formula> (1,552)
C15H26N2O5

>  <MolWeight> (1,552)
314.37734

>  <Cat> (1,552)
S7392

>  <Name> (1,552)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,552)
NSC 694279, EP 475

>  <Target> (1,552)
Cysteine Protease

>  <Form> (1,552)
Free Base

>  <CAS> (1,552)
76684-89-4

>  <URL> (1,552)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,553)
1554

>  <Formula> (1,553)
C6H9NO5

>  <MolWeight> (1,553)
175.13936

>  <Cat> (1,553)
S7483

>  <Name> (1,553)
DMOG

>  <Synonyms> (1,553)
Dimethyloxalylglycine

>  <Target> (1,553)
Hydroxylase

>  <Form> (1,553)
Free Base

>  <CAS> (1,553)
89464-63-1

>  <URL> (1,553)
http://www.selleckchem.com/products/dmog.html

$$$$
Trelagliptin.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,554)
1555

>  <Formula> (1,554)
C18H20FN5O2

>  <MolWeight> (1,554)
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>  <Cat> (1,554)
S7513

>  <Name> (1,554)
Trelagliptin

>  <Synonyms> (1,554)
SYR-472

>  <Target> (1,554)
DPP-4

>  <Form> (1,554)
Free Base

>  <CAS> (1,554)
865759-25-7

>  <URL> (1,554)
http://www.selleckchem.com/products/trelagliptin.html

$$$$
PU-H71.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,555)
1556

>  <Formula> (1,555)
C18H21IN6O2S

>  <MolWeight> (1,555)
512.36781

>  <Cat> (1,555)
S8039

>  <Name> (1,555)
PU-H71

>  <Synonyms> (1,555)
NSC 750424

>  <Target> (1,555)
HSP 

>  <Form> (1,555)
Free Base

>  <CAS> (1,555)
873436-91-0

>  <URL> (1,555)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,556)
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>  <Formula> (1,556)
C22H22N4O7

>  <MolWeight> (1,556)
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>  <Cat> (1,556)
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>  <Name> (1,556)
NMS-E973

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
HSP

>  <Form> (1,556)
Free Base

>  <CAS> (1,556)
1253584-84-7

>  <URL> (1,556)
http://www.selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/12251915142D

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Histone Acetyltransferase

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Free Base

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328968-36-1

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1415800-43-9

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http://www.selleckchem.com/products/nuc1215.html

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HSP (e.g. HSP90)

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959763-06-5

>  <URL> (1,569)
http://www.selleckchem.com/products/ch5138303.html

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WIKI4

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Wnt/beta-catenin

>  <Form> (1,570)
Free Base

>  <CAS> (1,570)
838818-26-1

>  <URL> (1,570)
http://www.selleckchem.com/products/wiki4.html

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Losmapimod

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GW856553X, GW856553, GSK-AHAB

>  <Target> (1,571)
p38 MAPK

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Free Base

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585543-15-3

>  <URL> (1,571)
http://www.selleckchem.com/products/losmapimod.html

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YH239-EE

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>  <Target> (1,572)
Mdm2

>  <Form> (1,572)
Free Base

>  <CAS> (1,572)
1364488-67-4

>  <URL> (1,572)
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356057-34-6

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313553-47-8

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CX-6258 HCl

>  <Synonyms> (1,585)
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>  <Target> (1,585)
Pim

>  <Form> (1,585)
Hydrochloride

>  <CAS> (1,585)
1353859-00-3

>  <URL> (1,585)
http://www.selleckchem.com/products/CX-6258.html

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>  <Formula> (1,586)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,586)
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>  <Cat> (1,586)
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>  <Name> (1,586)
EHT 1864 2HCl

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
Rho

>  <Form> (1,586)
Dihydrochloride

>  <CAS> (1,586)
754240-09-0

>  <URL> (1,586)
http://www.selleckchem.com/products/eht-1864.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (1,587)
1588

>  <Formula> (1,587)
C29H28N6O2

>  <MolWeight> (1,587)
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>  <Cat> (1,587)
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>  <Name> (1,587)
Tepotinib (EMD 1214063)

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
c-Met

>  <Form> (1,587)
Free Base

>  <CAS> (1,587)
1100598-32-0

>  <URL> (1,587)
http://www.selleckchem.com/products/emd-1214063.html

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>  <Mol_ID> (1,588)
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>  <Formula> (1,588)
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>  <MolWeight> (1,588)
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>  <Cat> (1,588)
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>  <Name> (1,588)
LDC000067

>  <Synonyms> (1,588)
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>  <Target> (1,588)
CDK

>  <Form> (1,588)
Free Base

>  <CAS> (1,588)
1073485-20-7

>  <URL> (1,588)
http://www.selleckchem.com/products/ldc000067.html

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M  END
>  <Mol_ID> (1,593)
1594

>  <Formula> (1,593)
C34H37N5O4

>  <MolWeight> (1,593)
579.68868

>  <Cat> (1,593)
S7051

>  <Name> (1,593)
CGI1746

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
BTK

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
910232-84-7

>  <URL> (1,593)
http://www.selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,594)
1595

>  <Formula> (1,594)
C22H26N4O3

>  <MolWeight> (1,594)
394.46684

>  <Cat> (1,594)
S7462

>  <Name> (1,594)
PI-1840

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Proteasome

>  <Form> (1,594)
Free Base

>  <CAS> (1,594)
1401223-22-0

>  <URL> (1,594)
http://www.selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/12251915142D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,595)
1596

>  <Formula> (1,595)
C13H13BrN2O4S

>  <MolWeight> (1,595)
373.22232

>  <Cat> (1,595)
S7383

>  <Name> (1,595)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (1,595)
L-p-Bromotetramisole Oxalate

>  <Target> (1,595)
Others

>  <Form> (1,595)
Oxalate

>  <CAS> (1,595)
62284-79-1

>  <URL> (1,595)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/12251915142D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,596)
1597

>  <Formula> (1,596)
C8H11ClFNO2S

>  <MolWeight> (1,596)
239.6948432

>  <Cat> (1,596)
S7378

>  <Name> (1,596)
AEBSF HCl

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Serine Protease

>  <Form> (1,596)
Hydrochloride

>  <CAS> (1,596)
30827-99-7

>  <URL> (1,596)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,597)
1598

>  <Formula> (1,597)
C19H17Cl3N4O3

>  <MolWeight> (1,597)
455.72228

>  <Cat> (1,597)
S7429

>  <Name> (1,597)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
MALT

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
1047953-91-2

>  <URL> (1,597)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/12251915142D

 36 37  0  0  0  0  0  0  0  0999 V2000
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171235-71-5

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PF-3758309.cdx
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898044-15-0

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1446144-04-2

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FH535.cdx
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108409-83-2

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1/2H2SO4
M  END
>  <Mol_ID> (1,602)
1603

>  <Formula> (1,602)
C20H38N6O4R

>  <MolWeight> (1,602)
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>  <Cat> (1,602)
S7380

>  <Name> (1,602)
Leupeptin Hemisulfate

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
Serine Protease

>  <Form> (1,602)
Free Base

>  <CAS> (1,602)
103476-89-7

>  <URL> (1,602)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,603)
1604

>  <Formula> (1,603)
C22H31Cl2N7O5

>  <MolWeight> (1,603)
544.43144

>  <Cat> (1,603)
S7417

>  <Name> (1,603)
Puromycin 2HCl

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
Antifection

>  <Form> (1,603)
Dihydrochloride

>  <CAS> (1,603)
58-58-2

>  <URL> (1,603)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,604)
1605

>  <Formula> (1,604)
C25H21F3N4O3S

>  <MolWeight> (1,604)
514.5194496

>  <Cat> (1,604)
S7324

>  <Name> (1,604)
TMP269

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
HDAC

>  <Form> (1,604)
Free Base

>  <CAS> (1,604)
1314890-29-3

>  <URL> (1,604)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,605)
1606

>  <Formula> (1,605)
C18H18N4O3S2

>  <MolWeight> (1,605)
402.49052

>  <Cat> (1,605)
S7546

>  <Name> (1,605)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
DNA/RNA Synthesis

>  <Form> (1,605)
Free Base

>  <CAS> (1,605)
348086-71-5

>  <URL> (1,605)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
BMS863233.cdx
csChFnd80/12251915142D

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1351761-44-8

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HIV Protease

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26305-03-3

>  <URL> (1,612)
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PD173955 .cdx
csChFnd80/12251915142D

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Bcr-Abl

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Free Base

>  <CAS> (1,613)
260415-63-2

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N/A

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HIF

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Free Base

>  <CAS> (1,614)
1227158-85-1

>  <URL> (1,614)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,615)
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SB-3CT

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
MMP

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
292605-14-2

>  <URL> (1,615)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,616)
1617

>  <Formula> (1,616)
C16H21ClIN3O4S

>  <MolWeight> (1,616)
513.77811

>  <Cat> (1,616)
S7332

>  <Name> (1,616)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
Rho

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
1469337-91-4

>  <URL> (1,616)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,617)
1618

>  <Formula> (1,617)
C29H27F5N2O5S

>  <MolWeight> (1,617)
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>  <Name> (1,617)
SH-4-54

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
STAT

>  <Form> (1,617)
Free Base

>  <CAS> (1,617)
1456632-40-8

>  <URL> (1,617)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Micafungin sodium.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,618)
1619

>  <Formula> (1,618)
C56H70N9NaO23S

>  <MolWeight> (1,618)
1292.25627

>  <Cat> (1,618)
S4287

>  <Name> (1,618)
Micafungin Sodium

>  <Synonyms> (1,618)
FK463 Sodium

>  <Target> (1,618)
Antifection

>  <Form> (1,618)
Sodium Salt

>  <CAS> (1,618)
208538-73-2

>  <URL> (1,618)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,619)
1620

>  <Formula> (1,619)
C52H79N5O12

>  <MolWeight> (1,619)
966.20996

>  <Cat> (1,619)
S7091

>  <Name> (1,619)
Zotarolimus (ABT-578)

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
mTOR

>  <Form> (1,619)
Free Base

>  <CAS> (1,619)
221877-54-9

>  <URL> (1,619)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,624)
1625

>  <Formula> (1,624)
C23H34N3Na2O10P

>  <MolWeight> (1,624)
589.483461

>  <Cat> (1,624)
S7382

>  <Name> (1,624)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Others

>  <Form> (1,624)
Disodium Salt

>  <CAS> (1,624)
164204-38-0

>  <URL> (1,624)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,625)
1626

>  <Formula> (1,625)
C19H17NO3

>  <MolWeight> (1,625)
307.34318

>  <Cat> (1,625)
S7310

>  <Name> (1,625)
SF1670 (PTEN inhibitor)

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
PTEN

>  <Form> (1,625)
Free Base

>  <CAS> (1,625)
345630-40-2

>  <URL> (1,625)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,626)
1627

>  <Formula> (1,626)
C22H20FN3O2

>  <MolWeight> (1,626)
377.4115032

>  <Cat> (1,626)
S7566

>  <Name> (1,626)
IM-12

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
GSK-3

>  <Form> (1,626)
Free Base

>  <CAS> (1,626)
1129669-05-1

>  <URL> (1,626)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/12251915142D

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 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,627)
1628

>  <Formula> (1,627)
C40H37N5O

>  <MolWeight> (1,627)
603.75468

>  <Cat> (1,627)
S7224

>  <Name> (1,627)
Deltarasin

>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
PDE

>  <Form> (1,627)
Free Base

>  <CAS> (1,627)
1440898-61-2

>  <URL> (1,627)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/12251915142D

 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    7.0000    0.0000 F   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
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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  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
 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
 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 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
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,628)
1629

>  <Formula> (1,628)
C20H18FN5O2

>  <MolWeight> (1,628)
379.3876232

>  <Cat> (1,628)
S7097

>  <Name> (1,628)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
HSP (e.g. HSP90)

>  <Form> (1,628)
Free Base

>  <CAS> (1,628)
934343-74-5

>  <URL> (1,628)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
Caspofungin acetate.cdx
csChFnd80/12251915142D

 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
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0457   11.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   13.9271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3790   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0163   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   13.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   12.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   14.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6536   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6536   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666   15.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   15.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   16.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412   15.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   14.6247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2957   13.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   11.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   11.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   10.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394    8.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1294    7.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8332    3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    3.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8332    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4621    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6704    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8786    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0868    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2950    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5033    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7115    3.9083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9197    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7115    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1280    3.9083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3362    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1280    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5444    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541    7.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5665    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1459    7.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7747    7.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9270   17.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1394   18.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477   17.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5559   18.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   18.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2388   15.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   19.1771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4728   19.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   19.8747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439   19.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   21.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   21.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   23.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   24.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   23.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   21.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   25.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   15.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   13.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.4504    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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  3  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 17  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
  6 25  2  0  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 16 28  2  0  0  0  0
 19 29  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 24  1  0  0  0  0
 22 35  2  0  0  0  0
 17 36  1  6  0  0  0
 10 37  2  0  0  0  0
  8 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
  7 40  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 54 56  1  0  0  0  0
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 13 44  1  6  0  0  0
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 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 18 62  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 64 20  1  0  0  0  0
 64 68  1  6  0  0  0
 20 69  1  6  0  0  0
 70 71  1  1  0  0  0
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 72 73  1  0  0  0  0
 72 74  1  1  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
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 79 74  1  0  0  0  0
 77 80  1  0  0  0  0
 11 70  1  0  0  0  0
 11 81  1  6  0  0  0
  7 82  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 88 90  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
1630

>  <Formula> (1,629)
C56H96N10O19

>  <MolWeight> (1,629)
1213.41704

>  <Cat> (1,629)
S3073

>  <Name> (1,629)
Caspofungin Acetate

>  <Synonyms> (1,629)
N/A

>  <Target> (1,629)
Antifection

>  <Form> (1,629)
diacetate

>  <CAS> (1,629)
179463-17-3

>  <URL> (1,629)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/12251915142D

 31 35  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
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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144598-75-4

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N/A

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HDAC

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1477949-42-0

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M  END
>  <Mol_ID> (1,634)
1635

>  <Formula> (1,634)
C28H24Cl2FN5O2

>  <MolWeight> (1,634)
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>  <Cat> (1,634)
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>  <Name> (1,634)
ARQ 621

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Kinesin

>  <Form> (1,634)
Free Base

>  <CAS> (1,634)
1095253-39-6

>  <URL> (1,634)
http://www.selleckchem.com/products/arq-621.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,635)
1636

>  <Formula> (1,635)
C42H40N2O8

>  <MolWeight> (1,635)
700.7756

>  <Cat> (1,635)
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>  <Name> (1,635)
Sabutoclax

>  <Synonyms> (1,635)
BI-97C1

>  <Target> (1,635)
Bcl-2

>  <Form> (1,635)
Free Base

>  <CAS> (1,635)
1228108-65-3

>  <URL> (1,635)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Lomitapide.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,636)
1637

>  <Formula> (1,636)
C39H37F6N3O2

>  <MolWeight> (1,636)
693.7203992

>  <Cat> (1,636)
S7635

>  <Name> (1,636)
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>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Others

>  <Form> (1,636)
Free Base

>  <CAS> (1,636)
182431-12-5

>  <URL> (1,636)
http://www.selleckchem.com/products/lomitapide.html

$$$$
ESI-09.cdx
csChFnd80/12251915142D

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1206161-97-8

>  <URL> (1,640)
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M  END
>  <Mol_ID> (1,641)
1642

>  <Formula> (1,641)
C31H42FN3O12

>  <MolWeight> (1,641)
667.6764832

>  <Cat> (1,641)
S7312

>  <Name> (1,641)
Z-DEVD-FMK

>  <Synonyms> (1,641)
Caspase-3 Inhibitor

>  <Target> (1,641)
Caspase

>  <Form> (1,641)
Free Base

>  <CAS> (1,641)
210344-95-9

>  <URL> (1,641)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,642)
1643

>  <Formula> (1,642)
C19H19N3O2

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321.37306

>  <Cat> (1,642)
S7315

>  <Name> (1,642)
PFI-3

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
Epigenetic Reader Domain

>  <Form> (1,642)
Free Base

>  <URL> (1,642)
http://www.selleckchem.com/products/pfi-3.html

$$$$
PF-04449913.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,643)
1644

>  <Formula> (1,643)
C21H22N6O

>  <MolWeight> (1,643)
374.43898

>  <Cat> (1,643)
S7160

>  <Name> (1,643)
Glasdegib (PF-04449913)

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
Hedgehog/Smoothened

>  <Form> (1,643)
Free Base

>  <CAS> (1,643)
1095173-27-5

>  <URL> (1,643)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,644)
1645

>  <Formula> (1,644)
C26H33FN4O3S

>  <MolWeight> (1,644)
500.6286232

>  <Cat> (1,644)
S7009

>  <Name> (1,644)
LCL161

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
IAP

>  <Form> (1,644)
Free Base

>  <CAS> (1,644)
1005342-46-0

>  <URL> (1,644)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/12251915142D

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 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> (1,645)
1646

>  <Formula> (1,645)
C15H17ClIN3O3

>  <MolWeight> (1,645)
449.67125

>  <Cat> (1,645)
S7331

>  <Name> (1,645)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
Rho

>  <Form> (1,645)
Free Base

>  <CAS> (1,645)
1469337-95-8

>  <URL> (1,645)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/12251915142D

 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> (1,646)
1647

>  <Formula> (1,646)
C20H17F3N2O4

>  <MolWeight> (1,646)
406.3551896

>  <Cat> (1,646)
S7617

>  <Name> (1,646)
Tasquinimod

>  <Synonyms> (1,646)
ABR-215050

>  <Target> (1,646)
HDAC

>  <Form> (1,646)
Free Base

>  <CAS> (1,646)
254964-60-8

>  <URL> (1,646)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    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
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 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
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
1648

>  <Formula> (1,647)
C23H13Cl2N3O2

>  <MolWeight> (1,647)
434.27422

>  <Cat> (1,647)
S7577

>  <Name> (1,647)
AGK2

>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
Sirtuin

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
304896-28-4

>  <URL> (1,647)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/12251915142D

 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> (1,648)
1649

>  <Formula> (1,648)
C22H36O3

>  <MolWeight> (1,648)
348.51944

>  <Cat> (1,648)
S7582

>  <Name> (1,648)
Anacardic Acid

>  <Synonyms> (1,648)
6-pentadecylsalicylic Acid

>  <Target> (1,648)
Histone Acetyltransferase

>  <Form> (1,648)
Free Base

>  <CAS> (1,648)
16611-84-0

>  <URL> (1,648)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/12251915142D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445    4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
   21.0640    2.2157    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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 12  7  1  0  0  0  0
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  7 31  1  0  0  0  0
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 31 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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C18H14BrNO5S2

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468.34146

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S7531

>  <Name> (1,654)
UMI-77

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Bcl-2

>  <Form> (1,654)
Free Base

>  <CAS> (1,654)
518303-20-3

>  <URL> (1,654)
http://www.selleckchem.com/products/umi-77.html

$$$$
PFI-2.cdx
csChFnd80/12251915142D

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S7294

>  <Name> (1,655)
PFI-2 HCl

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Histone Methyltransferase

>  <Form> (1,655)
Hydrochloride

>  <CAS> (1,655)
1627676-59-8

>  <URL> (1,655)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,656)
1657

>  <Formula> (1,656)
C18H25N5S2

>  <MolWeight> (1,656)
375.5546

>  <Cat> (1,656)
S7619

>  <Name> (1,656)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
Histone Methyltransferase

>  <Form> (1,656)
Free Base

>  <CAS> (1,656)
1271738-59-0

>  <URL> (1,656)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,657)
1658

>  <Formula> (1,657)
C15H15BrN4S

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363.2754

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>  <Name> (1,657)
Remodelin

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
Histone Acetyltransferase

>  <Form> (1,657)
hydrochloride salt

>  <CAS> (1,657)
1622921-15-6

>  <URL> (1,657)
http://www.selleckchem.com/products/remodelin.html

$$$$
GSK650394.cdx
csChFnd80/12251915142D

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>  <Formula> (1,658)
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>  <MolWeight> (1,658)
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>  <Cat> (1,658)
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>  <Name> (1,658)
GSK650394

>  <Synonyms> (1,658)
N/A

>  <Target> (1,658)
Others

>  <Form> (1,658)
Free Base

>  <CAS> (1,658)
890842-28-1

>  <URL> (1,658)
http://www.selleckchem.com/products/gsk650394.html

$$$$
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1062243-51-9

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csChFnd80/12251915142D

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344458-15-7

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Free Base

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196309-76-9

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JNK Inhibitor IX.cdx
csChFnd80/12251915142D

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C20H16N2OS

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JNK inhibitor IX

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TCS JNK 5a

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JNK

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Free Base

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312917-14-9

>  <URL> (1,666)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

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csChFnd80/12251915142D

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Blasticidine S HCl

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DNA/RNA Synthesis

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hydrochloride salt

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589205

>  <URL> (1,668)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

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JAK

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1369761-01-2

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521937-07-5

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Mdm2

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1229705-06-9

>  <URL> (1,671)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

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Autophagy

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747-36-4

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http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

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SB225002.cdx
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CXCR

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Free Base

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182498-32-4

>  <URL> (1,673)
http://www.selleckchem.com/products/sb225002.html

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csChFnd80/12251915142D

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Histone Methyltransferase

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1271738-62-5

>  <URL> (1,674)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

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361185-42-4

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M  END
>  <Mol_ID> (1,682)
1683

>  <Formula> (1,682)
C25H23ClN2O3

>  <MolWeight> (1,682)
434.91472

>  <Cat> (1,682)
S7620

>  <Name> (1,682)
GSK1324726A (I-BET726)

>  <Synonyms> (1,682)
N/A

>  <Target> (1,682)
Epigenetic Reader Domain

>  <Form> (1,682)
Free Base

>  <CAS> (1,682)
1300031-52-0

>  <URL> (1,682)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,683)
1684

>  <Formula> (1,683)
C40H41F6N3O5S

>  <MolWeight> (1,683)
789.8260592

>  <Cat> (1,683)
S7633

>  <Name> (1,683)
Lomitapide Mesylate

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Others

>  <Form> (1,683)
Mesylate

>  <CAS> (1,683)
202914-84-9

>  <URL> (1,683)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,684)
1685

>  <Formula> (1,684)
C22H45N5O16S

>  <MolWeight> (1,684)
667.6816

>  <Cat> (1,684)
S4271

>  <Name> (1,684)
Isepamicin Sulphate

>  <Synonyms> (1,684)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,684)
Antifection

>  <Form> (1,684)
Sulphate

>  <CAS> (1,684)
67814-76-0

>  <URL> (1,684)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
EI1.cdx
csChFnd80/12251915142D

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1418308-27-6

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ML141.cdx
csChFnd80/12251915142D

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Rho

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71203-35-5

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BRD4770.cdx
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Histone Methyltransferase

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1374601-40-7

>  <URL> (1,687)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/12251915142D

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685898-44-6

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1037184-44-3

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Reversine.cdx
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Adenosine Receptor

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656820-32-5

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1045792-66-2

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1334921-03-7

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OF-1

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,711)
919973-83-4

>  <URL> (1,711)
http://www.selleckchem.com/products/of-1.html

$$$$
PI-3065.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,712)
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>  <Formula> (1,712)
C27H31FN6OS

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>  <Name> (1,712)
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>  <Synonyms> (1,712)
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>  <Target> (1,712)
PI3K

>  <Form> (1,712)
Free Base

>  <CAS> (1,712)
955977-50-1

>  <URL> (1,712)
http://www.selleckchem.com/products/pi-3065.html

$$$$
FTI 277 HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,713)
1714

>  <Formula> (1,713)
C22H30ClN3O3S2

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S7465

>  <Name> (1,713)
FTI 277 HCl

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
Transferase

>  <Form> (1,713)
hydrochloride salt

>  <CAS> (1,713)
180977-34-8

>  <URL> (1,713)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/12251915142D

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>  <Formula> (1,714)
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>  <Cat> (1,714)
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GKT137831

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
NADPH oxidase

>  <Form> (1,714)
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>  <CAS> (1,714)
1218942-37-0

>  <URL> (1,714)
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$$$$
SBE 13 hydrochloride.cdx
csChFnd80/12251915142D

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>  <Formula> (1,715)
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>  <Name> (1,715)
SBE 13 HCl

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N/A

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PLK

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Hydrochloride

>  <CAS> (1,715)
1052532-15-6

>  <URL> (1,715)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/12251915142D

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1717

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C9H9BrN2O3

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Bikinin

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N/A

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GSK-3

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Free Base

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188011-69-0

>  <URL> (1,716)
http://www.selleckchem.com/products/bikinin.html

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Salirasib.cdx
csChFnd80/12251915142D

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1718

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C22H30O2S

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358.5374

>  <Cat> (1,717)
S7684

>  <Name> (1,717)
Salirasib

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Rho

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
162520-00-5

>  <URL> (1,717)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
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1719

>  <Formula> (1,718)
C17H10ClFN6

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TGF-beta/Smad

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Free Base

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627536-09-8

>  <URL> (1,718)
http://www.selleckchem.com/products/sd-208.html

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csChFnd80/12251915142D

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>  <Formula> (1,719)
C11H8Br2N2O2

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N/A

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BTK

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>  <CAS> (1,719)
244240-24-2

>  <URL> (1,719)
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1082949-68-5

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csChFnd80/12251915142D

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BTK

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no

>  <URL> (1,726)
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$$$$
Dovitinib Lactate.cdx
csChFnd80/12251915142D

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Dovitinib (TKI258) Lactate

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>  <CAS> (1,727)
915769-50-5

>  <URL> (1,727)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/12251915142D

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Histone Methyltransferase

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1620401-82-2

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AhR

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Free Base

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301326-22-7

>  <URL> (1,733)
http://www.selleckchem.com/products/ch-223191.html

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1431368-48-7

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1637739-82-2

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Histone Methyltransferase

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Free Base

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1346574-57-9

>  <URL> (1,737)
http://www.selleckchem.com/products/gsk126.html

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GSK1265744.cdx
csChFnd80/12251915142D

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Cabotegravir (GSK744, GSK1265744)

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
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Free Base

>  <CAS> (1,738)
1051375-10-0

>  <URL> (1,738)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/12251915142D

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>  <Formula> (1,739)
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>  <Name> (1,739)
Docetaxel Trihydrate

>  <Synonyms> (1,739)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,739)
Microtubule Associated

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Trihydrate

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148408-66-6

>  <URL> (1,739)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/12251915142D

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Pemetrexed Disodium Hydrate

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LY-231514 Disodium Hydrate

>  <Target> (1,740)
DHFR

>  <Form> (1,740)
Disodium Hydrate

>  <CAS> (1,740)
357166-30-4

>  <URL> (1,740)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/12251915142D

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1742

>  <Formula> (1,741)
C20H25N5O3

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>  <Cat> (1,741)
S7748

>  <Name> (1,741)
EPZ015666

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Histone Methyltransferase

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
1616391-65-1

>  <URL> (1,741)
http://www.selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/12251915142D

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C22H21N3O3S

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407.48544

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S7745

>  <Name> (1,742)
ANA-12

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Trk receptor

>  <Form> (1,742)
Free Base

>  <CAS> (1,742)
219766-25-3

>  <URL> (1,742)
http://www.selleckchem.com/products/ana-12.html

$$$$
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>  <Mol_ID> (1,743)
1744

>  <Formula> (1,743)
C22H28ClN7O3S

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>  <Cat> (1,743)
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>  <Name> (1,743)
Dasatinib Monohydrate

>  <Synonyms> (1,743)
BMS-354825 Monohydrate

>  <Target> (1,743)
Src

>  <Form> (1,743)
Monohydrate

>  <CAS> (1,743)
863127-77-9

>  <URL> (1,743)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (1,744)
1745

>  <Formula> (1,744)
C22H27FN4O2

>  <MolWeight> (1,744)
398.4737832

>  <Cat> (1,744)
S7781

>  <Name> (1,744)
Sunitinib

>  <Synonyms> (1,744)
SU11248

>  <Target> (1,744)
PDGFR

>  <Form> (1,744)
Free Base

>  <CAS> (1,744)
557795-19-4

>  <URL> (1,744)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,745)
1746

>  <Formula> (1,745)
C34H33N3O5

>  <MolWeight> (1,745)
563.64292

>  <Cat> (1,745)
S7772

>  <Name> (1,745)
Elacridar (GF120918)

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
P-gp

>  <Form> (1,745)
Free Base

>  <CAS> (1,745)
143664-11-3

>  <URL> (1,745)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,746)
1747

>  <Formula> (1,746)
C22H23N3O4

>  <MolWeight> (1,746)
393.43572

>  <Cat> (1,746)
S7786

>  <Name> (1,746)
Erlotinib

>  <Synonyms> (1,746)
CP358774, NSC 718781

>  <Target> (1,746)
EGFR

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
183321-74-6

>  <URL> (1,746)
http://www.selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,747)
1748

>  <Formula> (1,747)
C13H20N2O4

>  <MolWeight> (1,747)
268.3089

>  <Cat> (1,747)
S7537

>  <Name> (1,747)
LB-100

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
phosphatase

>  <Form> (1,747)
Free Base

>  <CAS> (1,747)
1026680-07-8

>  <URL> (1,747)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,748)
1749

>  <Formula> (1,748)
C18H13BrN4O

>  <MolWeight> (1,748)
381.22602

>  <Cat> (1,748)
S7557

>  <Name> (1,748)
CL-387785 (EKI-785)

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
EGFR

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
194423-06-8

>  <URL> (1,748)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,749)
1750

>  <Formula> (1,749)
C24H30ClN7O2

>  <MolWeight> (1,749)
483.9937

>  <Cat> (1,749)
S1116

>  <Name> (1,749)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
CDK

>  <Form> (1,749)
Hydrochloride

>  <CAS> (1,749)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,749)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,750)
1751

>  <Formula> (1,750)
C26H35N7O6S

>  <MolWeight> (1,750)
573.6644

>  <Cat> (1,750)
S1579

>  <Name> (1,750)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
CDK

>  <Form> (1,750)
Isethionate

>  <CAS> (1,750)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,750)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,751)
1752

>  <Formula> (1,751)
C21H22Cl2FN5O

>  <MolWeight> (1,751)
450.3366832

>  <Cat> (1,751)
S7505

>  <Name> (1,751)
(S)-crizotinib

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
MTH1

>  <Form> (1,751)
Free Base

>  <CAS> (1,751)
1374356-45-2

>  <URL> (1,751)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/12251915142D

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307543-71-1

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1286739-19-2

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950455-15-9

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946518-60-1

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http://www.selleckchem.com/products/ly2409881.html

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M  END
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1435488-37-1

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330161-87-0

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http://www.selleckchem.com/products/su6656.html

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M  END
>  <Mol_ID> (1,779)
1780

>  <Formula> (1,779)
C16H18Cl3N5O2

>  <MolWeight> (1,779)
418.70542

>  <Cat> (1,779)
S7808

>  <Name> (1,779)
AT7519 HCl

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
CDK

>  <Form> (1,779)
Hydrochloride

>  <CAS> (1,779)
902135-91-5

>  <URL> (1,779)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
VER155008.cdx
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>  <Mol_ID> (1,780)
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>  <Formula> (1,780)
C25H23Cl2N7O4

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556.40062

>  <Cat> (1,780)
S7751

>  <Name> (1,780)
VER155008

>  <Synonyms> (1,780)
C07

>  <Target> (1,780)
HSP (e.g. HSP90)

>  <Form> (1,780)
Free Base

>  <CAS> (1,780)
1134156-31-2

>  <URL> (1,780)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
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>  <Mol_ID> (1,781)
1782

>  <Formula> (1,781)
C31H33FN6O3

>  <MolWeight> (1,781)
556.6305232

>  <Cat> (1,781)
S7799

>  <Name> (1,781)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
p38 MAPK

>  <Form> (1,781)
Free Base

>  <CAS> (1,781)
945614-12-0

>  <URL> (1,781)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

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LY3009120.cdx
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>  <Mol_ID> (1,782)
1783

>  <Formula> (1,782)
C23H29FN6O

>  <MolWeight> (1,782)
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>  <Cat> (1,782)
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>  <Name> (1,782)
LY3009120

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
Raf

>  <Form> (1,782)
Free Base

>  <CAS> (1,782)
1454682-72-4

>  <URL> (1,782)
http://www.selleckchem.com/products/ly3009120.html

$$$$
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M  END
>  <Mol_ID> (1,787)
1788

>  <Formula> (1,787)
C21H21F3IN3O2

>  <MolWeight> (1,787)
531.3100196

>  <Cat> (1,787)
S8041

>  <Name> (1,787)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (1,787)
XL518

>  <Target> (1,787)
MEK

>  <Form> (1,787)
Free Base

>  <CAS> (1,787)
934660-93-2

>  <URL> (1,787)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,788)
1789

>  <Formula> (1,788)
C21H22Cl2N4O2

>  <MolWeight> (1,788)
433.33098

>  <Cat> (1,788)
S7854

>  <Name> (1,788)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,788)
N/A

>  <Target> (1,788)
ERK

>  <Form> (1,788)
Free Base

>  <CAS> (1,788)
869886-67-9

>  <URL> (1,788)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/12251915142D

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    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,789)
1790

>  <Formula> (1,789)
C21H29N6O5P

>  <MolWeight> (1,789)
476.465921

>  <Cat> (1,789)
S7856

>  <Name> (1,789)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
Reverse Transcriptase

>  <Form> (1,789)
Free Base

>  <CAS> (1,789)
379270-37-8

>  <URL> (1,789)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/12251915142D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,790)
1791

>  <Formula> (1,790)
C24H24N6O2S3

>  <MolWeight> (1,790)
524.68136

>  <Cat> (1,790)
S7753

>  <Name> (1,790)
BPTES

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
Glutaminase

>  <Form> (1,790)
Free Base

>  <CAS> (1,790)
314045-39-1

>  <URL> (1,790)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,791)
1792

>  <Formula> (1,791)
C24H25N5O

>  <MolWeight> (1,791)
399.4882

>  <Cat> (1,791)
S7840

>  <Name> (1,791)
Dorsomorphin (Compound C)

>  <Synonyms> (1,791)
Compound C, BML-275

>  <Target> (1,791)
AMPK

>  <Form> (1,791)
Free Base

>  <CAS> (1,791)
866405-64-3

>  <URL> (1,791)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
E3330.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,792)
1793

>  <Formula> (1,792)
C21H30O6

>  <MolWeight> (1,792)
378.4593

>  <Cat> (1,792)
S7445

>  <Name> (1,792)
E3330

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
DNA/RNA Synthesis

>  <Form> (1,792)
Free Base

>  <CAS> (1,792)
136164-66-4

>  <URL> (1,792)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,793)
1794

>  <Formula> (1,793)
C25H28ClNO2

>  <MolWeight> (1,793)
409.94832

>  <Cat> (1,793)
S7839

>  <Name> (1,793)
Endoxifen HCl

>  <Synonyms> (1,793)
N/A

>  <Target> (1,793)
Estrogen/progestogen Receptor

>  <Form> (1,793)
Hydrochloride

>  <CAS> (1,793)
1032008-74-4

>  <URL> (1,793)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
CPI-169.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,794)
1795

>  <Formula> (1,794)
C27H36N4O5S

>  <MolWeight> (1,794)
528.66354

>  <Cat> (1,794)
S7616

>  <Name> (1,794)
CPI-169

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
Histone Methyltransferase

>  <Form> (1,794)
Free Base

>  <CAS> (1,794)
1450655-76-1

>  <URL> (1,794)
http://www.selleckchem.com/products/cpi-169.html

$$$$
SC79.cdx
csChFnd80/12251915142D

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BACE

>  <Form> (1,799)
Free Base

>  <CAS> (1,799)
1227163-84-9

>  <URL> (1,799)
http://www.selleckchem.com/products/azd3839.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/12251915142D

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>  <Formula> (1,800)
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>  <Cat> (1,800)
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>  <Name> (1,800)
LRRK2-IN-1

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
LRRK2

>  <Form> (1,800)
Free Base

>  <CAS> (1,800)
1234480-84-2

>  <URL> (1,800)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
LM-3632.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,801)
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>  <Formula> (1,801)
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>  <MolWeight> (1,801)
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>  <Cat> (1,801)
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>  <Name> (1,801)
Cyclo(RGDyK)

>  <Synonyms> (1,801)
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>  <Target> (1,801)
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>  <Form> (1,801)
ditrifluoroacetic acid

>  <CAS> (1,801)
250612-42-1

>  <URL> (1,801)
http://www.selleckchem.com/products/cyclo-rgdyk.html

$$$$
NPS-1034.cdx
csChFnd80/12251915142D

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   12.0532    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6613    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222    5.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
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 29 40  1  0  0  0  0
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M  END
>  <Mol_ID> (1,802)
1803

>  <Formula> (1,802)
C31H23F2N5O3

>  <MolWeight> (1,802)
551.5428264

>  <Cat> (1,802)
S7669

>  <Name> (1,802)
NPS-1034

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
c-Met

>  <Form> (1,802)
Free Base

>  <CAS> (1,802)
1221713-92-3

>  <URL> (1,802)
http://www.selleckchem.com/products/nps-1034.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/12251915142D

 36 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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 17 12  1  0  0  0  0
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 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  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
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 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,803)
1804

>  <Formula> (1,803)
C22H28FNa2O8P

>  <MolWeight> (1,803)
516.4046242

>  <Cat> (1,803)
S4028

>  <Name> (1,803)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
IL Receptor

>  <Form> (1,803)
Disodium salt

>  <CAS> (1,803)
55203-24-2

>  <URL> (1,803)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/12251915142D

 39 40  0  0  0  0  0  0  0  0999 V2000
    9.6987    6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    7.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    7.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1235    6.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    8.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    8.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    6.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    6.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235    5.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8235    8.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,804)
1805

>  <Formula> (1,804)
C26H32ClN2O8PS

>  <MolWeight> (1,804)
599.032641

>  <Cat> (1,804)
S7423

>  <Name> (1,804)
KN-93 Phosphate

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
CaMK

>  <Form> (1,804)
Free Base

>  <CAS> (1,804)
1188890-41-6

>  <URL> (1,804)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/12251915142D

 27 26  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  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
  3 12  1  6  0  0  0
  1 13  1  6  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
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  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
M  END
>  <Mol_ID> (1,805)
1806

>  <Formula> (1,805)
C16H31N2O8P

>  <MolWeight> (1,805)
410.399701

>  <Cat> (1,805)
S2597

>  <Name> (1,805)
Oseltamivir Phosphate

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Antifection

>  <Form> (1,805)
Phosphate salt

>  <CAS> (1,805)
204255-11-8

>  <URL> (1,805)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
Dyngo-4a.cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,806)
1807

>  <Formula> (1,806)
C18H14N2O5

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338.31416

>  <Cat> (1,806)
S7163

>  <Name> (1,806)
Dyngo-4a

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
Dynamin

>  <Form> (1,806)
Free Base

>  <CAS> (1,806)
1256493-34-1

>  <URL> (1,806)
http://www.selleckchem.com/products/dyngo-4a.html

$$$$
AMI-1.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,807)
1808

>  <Formula> (1,807)
C21H14N2Na2O9S2

>  <MolWeight> (1,807)
548.4534

>  <Cat> (1,807)
S7884

>  <Name> (1,807)
AMI-1

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
Histone Methyltransferase

>  <Form> (1,807)
disodium salt

>  <CAS> (1,807)
20324-87-2

>  <URL> (1,807)
http://www.selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,808)
1809

>  <Formula> (1,808)
C16H14FIN4O3

>  <MolWeight> (1,808)
456.2102332

>  <Cat> (1,808)
S7553

>  <Name> (1,808)
GDC-0623

>  <Synonyms> (1,808)
G-868

>  <Target> (1,808)
MEK

>  <Form> (1,808)
Free Base

>  <CAS> (1,808)
1168091-68-6

>  <URL> (1,808)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
G007-LK.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,809)
1810

>  <Formula> (1,809)
C25H16ClN7O3S

>  <MolWeight> (1,809)
529.95764

>  <Cat> (1,809)
S7239

>  <Name> (1,809)
G007-LK

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
PARP

>  <Form> (1,809)
Free Base

>  <CAS> (1,809)
1380672-07-0

>  <URL> (1,809)
http://www.selleckchem.com/products/g007-lk.html

$$$$
AI-10-49.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,813)
1814

>  <Formula> (1,813)
C21H27N3O5

>  <MolWeight> (1,813)
401.45618

>  <Cat> (1,813)
S4382

>  <Name> (1,813)
Pyrilamine maleate

>  <Synonyms> (1,813)
Mepyramine Maleate

>  <Target> (1,813)
Others

>  <Form> (1,813)
maleate

>  <CAS> (1,813)
59-33-6

>  <URL> (1,813)
http://www.selleckchem.com/products/pyrila

$$$$
RTA 408.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,814)
1815

>  <Formula> (1,814)
C33H44F2N2O3

>  <MolWeight> (1,814)
554.7108664

>  <Cat> (1,814)
S7672

>  <Name> (1,814)
Omaveloxolone (RTA-408)

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
NF-¦ÊB

>  <Form> (1,814)
Free Base

>  <CAS> (1,814)
1474034-05-3

>  <URL> (1,814)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,815)
1816

>  <Formula> (1,815)
C11H13BrFN7O4S

>  <MolWeight> (1,815)
438.2328232

>  <Cat> (1,815)
S7910

>  <Name> (1,815)
Epacadostat (INCB024360)

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
IDO

>  <Form> (1,815)
Free Base

>  <CAS> (1,815)
1204669-58-8

>  <URL> (1,815)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
BLU9931.cdx
csChFnd80/12251915142D

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 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
1817

>  <Formula> (1,816)
C26H22Cl2N4O3

>  <MolWeight> (1,816)
509.38388

>  <Cat> (1,816)
S7819

>  <Name> (1,816)
BLU9931

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
FGFR

>  <Form> (1,816)
Free Base

>  <CAS> (1,816)
1538604-68-0

>  <URL> (1,816)
http://www.selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/12251915142D

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136553-81-6

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FLLL32

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N/A

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JAK

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Free Base

>  <CAS> (1,821)
1226895-15-3

>  <URL> (1,821)
http://www.selleckchem.com/products/flll32.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/12251915142D

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Disodium (R)-2-Hydroxyglutarate

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N/A

>  <Target> (1,822)
Others

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disodium salt

>  <CAS> (1,822)
103404-90-6

>  <URL> (1,822)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
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csChFnd80/12251915142D

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1824

>  <Formula> (1,823)
C24H28N8O2

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460.53152

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S7103

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GDC-0032

>  <Synonyms> (1,823)
RG7604

>  <Target> (1,823)
PI3K

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Free Base

>  <CAS> (1,823)
1282512-48-4

>  <URL> (1,823)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,824)
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CPI-360

>  <Synonyms> (1,824)
N/A

>  <Target> (1,824)
Histone Methyltransferase

>  <Form> (1,824)
Free Base

>  <CAS> (1,824)
1802175-06-9

>  <URL> (1,824)
http://www.selleckchem.com/products/cpi-360.html

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ONO-WG-307

>  <Target> (1,825)
BTK

>  <Form> (1,825)
Free Base

>  <CAS> (1,825)
1351635-67-0

>  <URL> (1,825)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Vidofludimus .cdx
csChFnd80/12251915142D

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355.3596232

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S7262

>  <Name> (1,826)
Vidofludimus

>  <Synonyms> (1,826)
SC12267, 4SC-101

>  <Target> (1,826)
Dehydrogenase

>  <Form> (1,826)
Free Base

>  <CAS> (1,826)
717824-30-1

>  <URL> (1,826)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,827)
1828

>  <Formula> (1,827)
C27H41F2N5O

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S8018

>  <Name> (1,827)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,827)
N/A

>  <Target> (1,827)
Gamma-secretase

>  <Form> (1,827)
Free Base

>  <CAS> (1,827)
1290543-63-3

>  <URL> (1,827)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/12251915142D

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>  <Formula> (1,828)
C25H29N3O3

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>  <Name> (1,828)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
PD-1/PD-L1

>  <Form> (1,828)
Free Base

>  <CAS> (1,828)
1675203-84-5

>  <URL> (1,828)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/12251915142D

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259793-96-9

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292632-98-5

>  <URL> (1,854)
http://www.selleckchem.com/products/l-685-458.html

$$$$
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Mdm2

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939981-39-2

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ASP015K.cdx
csChFnd80/12251915142D

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C18H22N4O2

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>  <Synonyms> (1,856)
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>  <Target> (1,856)
JAK

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>  <CAS> (1,856)
944118-01-8

>  <URL> (1,856)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/12251915142D

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Trk receptor

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FIIN-2

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>  <Target> (1,862)
FGFR

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Free Base

>  <CAS> (1,862)
1633044-56-0

>  <URL> (1,862)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Vorapaxar (SCH 530348).cdx
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>  <Mol_ID> (1,863)
1864

>  <Formula> (1,863)
C29H33FN2O4

>  <MolWeight> (1,863)
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>  <Cat> (1,863)
S8067

>  <Name> (1,863)
Vorapaxar (SCH 530348)

>  <Synonyms> (1,863)
SCH 530348, MK-5348

>  <Target> (1,863)
Protease-activated Receptor

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
618385-01-6

>  <URL> (1,863)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
ORY-1001.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,864)
1865

>  <Formula> (1,864)
C15H24Cl2N2

>  <MolWeight> (1,864)
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S7795

>  <Name> (1,864)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Histone Demethylase

>  <Form> (1,864)
Dihydrochloride

>  <CAS> (1,864)
1431326-61-2

>  <URL> (1,864)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
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>  <Formula> (1,865)
C19H22ClN5O

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GMX1778 (CHS828)

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N/A

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NAMPT

>  <Form> (1,865)
Free Base

>  <CAS> (1,865)
200484-11-3

>  <URL> (1,865)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
NCT-501.cdx
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ATPase

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1542705-92-9

>  <URL> (1,870)
http://www.selleckchem.com/products/cb-5083.html

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csChFnd80/12251915142D

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>  <Synonyms> (1,871)
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>  <Form> (1,871)
Free Base

>  <CAS> (1,871)
23110-15-8

>  <URL> (1,871)
http://www.selleckchem.com/products/fumagillin.html

$$$$
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JAK

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Free Base

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944842-54-0

>  <URL> (1,872)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
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>  <Formula> (1,873)
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>  <CAS> (1,873)
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>  <URL> (1,873)
http://www.selleckchem.com/products/vx-11e.html

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>  <Target> (1,874)
EGFR

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Free Base

>  <CAS> (1,874)
1626387-80-1

>  <URL> (1,874)
http://www.selleckchem.com/products/azd3759.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/12251915142D

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PI3K

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>  <CAS> (1,875)
934493-76-2

>  <URL> (1,875)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,876)
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>  <Formula> (1,876)
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>  <Cat> (1,876)
S8146

>  <Name> (1,876)
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>  <Synonyms> (1,876)
N/A
N/A
N/A

>  <Target> (1,876)
DNA/RNA Synthesis

>  <Form> (1,876)
Free Base

>  <CAS> (1,876)
18451

>  <URL> (1,876)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (1,877)
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>  <Formula> (1,877)
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>  <Synonyms> (1,877)
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I¦ÊB/IKK

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>  <CAS> (1,877)
431898-65-6

>  <URL> (1,877)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
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1419949-20-4

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http://www.selleckchem.com/products/nvp-tnks656.html

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csChFnd80/12251915142D

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LJI308

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S6 Kinase

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1627709-94-7

>  <URL> (1,879)
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csChFnd80/12251915142D

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FG-2216

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HIF

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Free Base

>  <CAS> (1,880)
223387-75-5

>  <URL> (1,880)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/12251915142D

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Bcr-Abl

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926037-48-1

>  <URL> (1,881)
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$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/12251915142D

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>  <Formula> (1,882)
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N/A

>  <Target> (1,882)
ROCK

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>  <CAS> (1,882)
887375-67-9

>  <URL> (1,882)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,883)
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>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
Thioredoxin

>  <Form> (1,883)
Free Base

>  <CAS> (1,883)
141400-58-0

>  <URL> (1,883)
http://www.selleckchem.com/products/px-12.html

$$$$
K03861.cdx
csChFnd80/12251915142D

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>  <Formula> (1,884)
C24H26F3N7O2

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>  <Cat> (1,884)
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>  <Name> (1,884)
K03861

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
CDK

>  <Form> (1,884)
Free Base

>  <CAS> (1,884)
853299-07-7

>  <URL> (1,884)
http://www.selleckchem.com/products/k03861.html

$$$$
SGC707.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,885)
1886

>  <Formula> (1,885)
C16H18N4O2

>  <MolWeight> (1,885)
298.33972

>  <Cat> (1,885)
S7832

>  <Name> (1,885)
SGC707

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
Histone Methyltransferase

>  <Form> (1,885)
Free Base

>  <CAS> (1,885)
1687736-54-4

>  <URL> (1,885)
http://www.selleckchem.com/products/sgc707.html

$$$$
GNF-7.cdx
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>  <Mol_ID> (1,886)
1887

>  <Formula> (1,886)
C28H24F3N7O2

>  <MolWeight> (1,886)
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>  <Cat> (1,886)
S8140

>  <Name> (1,886)
GNF-7

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
Bcr-Abl

>  <Form> (1,886)
Free Base

>  <CAS> (1,886)
839706-07-9

>  <URL> (1,886)
http://www.selleckchem.com/products/gnf-7.html

$$$$
Cucurbitacin B.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,887)
1888

>  <Formula> (1,887)
C32H46O8

>  <MolWeight> (1,887)
558.70284

>  <Cat> (1,887)
S8165

>  <Name> (1,887)
Cucurbitacin B

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Microtubule Associated

>  <Form> (1,887)
Free Base

>  <CAS> (1,887)
6199-67-3

>  <URL> (1,887)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,888)
1889

>  <Formula> (1,888)
C21H28FN3O7

>  <MolWeight> (1,888)
453.4613232

>  <Cat> (1,888)
S8102

>  <Name> (1,888)
Z-VAD(OH)-FMK

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Caspase

>  <Form> (1,888)
Free Base

>  <CAS> (1,888)
161401-82-7

>  <URL> (1,888)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,889)
1890

>  <Formula> (1,889)
C19H15Br2N3O3

>  <MolWeight> (1,889)
493.1487

>  <Cat> (1,889)
S8094

>  <Name> (1,889)
GlyH-101

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
CFTR

>  <Form> (1,889)
Free Base

>  <CAS> (1,889)
328541-79-3

>  <URL> (1,889)
http://www.selleckchem.com/products/glyh-101.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,890)
1891

>  <Formula> (1,890)
C13H14N8O2

>  <MolWeight> (1,890)
314.30266

>  <Cat> (1,890)
S8138

>  <Name> (1,890)
Molidustat(BAY 85-3934)

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
HIF

>  <Form> (1,890)
Free Base

>  <CAS> (1,890)
1154028-82-6

>  <URL> (1,890)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/12251915142D

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911417-87-3

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199666-03-0

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ATM/ATR

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1198097-97-0

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Histone Demethylase

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Dihydrochloride

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1401966-69-5

>  <URL> (1,894)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

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Adenosine Receptor

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160098-96-4

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>  <Mol_ID> (1,896)
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>  <Formula> (1,896)
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Q-VD-Oph

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
Caspase

>  <Form> (1,896)
Free Base

>  <CAS> (1,896)
1135695-98-5

>  <URL> (1,896)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,897)
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>  <Formula> (1,897)
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>  <MolWeight> (1,897)
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N/A

>  <Target> (1,897)
STAT

>  <Form> (1,897)
Free Base

>  <CAS> (1,897)
111540-00-2

>  <URL> (1,897)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,898)
1899

>  <Formula> (1,898)
C19H27N3O6

>  <MolWeight> (1,898)
393.43418

>  <Cat> (1,898)
S8171

>  <Name> (1,898)
Daprodustat (GSK1278863)

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
HIF

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
960539-70-2

>  <URL> (1,898)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,899)
1900

>  <Formula> (1,899)
C17H25N3O

>  <MolWeight> (1,899)
287.3999

>  <Cat> (1,899)
S8112

>  <Name> (1,899)
MS023

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
Histone Methyltransferase

>  <Form> (1,899)
Free Base

>  <CAS> (1,899)
1831110-54-3

>  <URL> (1,899)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,900)
1901

>  <Formula> (1,900)
C21H27N5O3

>  <MolWeight> (1,900)
397.47078

>  <Cat> (1,900)
S7886

>  <Name> (1,900)
CC-223

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
mTOR

>  <Form> (1,900)
Free Base

>  <CAS> (1,900)
1228013-30-6

>  <URL> (1,900)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,901)
1902

>  <Formula> (1,901)
C30H28N6O6S4

>  <MolWeight> (1,901)
696.83992

>  <Cat> (1,901)
S8068

>  <Name> (1,901)
Chaetocin

>  <Synonyms> (1,901)
N/A

>  <Target> (1,901)
Histone Methyltransferase

>  <Form> (1,901)
Free Base

>  <CAS> (1,901)
28097-03-2

>  <URL> (1,901)
http://www.selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,902)
1903

>  <Formula> (1,902)
C54H74F2N6O10

>  <MolWeight> (1,902)
1005.1963664

>  <Cat> (1,902)
S8183

>  <Name> (1,902)
Pimavanserin

>  <Synonyms> (1,902)
ACP-103

>  <Target> (1,902)
5-HT Receptor

>  <Form> (1,902)
Tartrate

>  <CAS> (1,902)
706782-28-7

>  <URL> (1,902)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/12251915142D

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S7929

>  <Name> (1,903)
BEC Hydrochloride

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
Others

>  <Form> (1,903)
hydrochloride salt

>  <CAS> (1,903)
222638-67-7

>  <URL> (1,903)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/12251915142D

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>  <Formula> (1,904)
C21H24F3N5O5S

>  <MolWeight> (1,904)
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>  <Cat> (1,904)
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>  <Name> (1,904)
AZD3965

>  <Synonyms> (1,904)
N/A

>  <Target> (1,904)
Others

>  <Form> (1,904)
Free Base

>  <CAS> (1,904)
1448671-31-5

>  <URL> (1,904)
http://www.selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,905)
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>  <Formula> (1,905)
C29H33NO5

>  <MolWeight> (1,905)
475.57602

>  <Cat> (1,905)
S7911

>  <Name> (1,905)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
PD-1/PD-L1

>  <Form> (1,905)
Free Base

>  <CAS> (1,905)
1675201-83-8

>  <URL> (1,905)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,906)
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>  <Formula> (1,906)
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>  <Cat> (1,906)
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>  <Name> (1,906)
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>  <Synonyms> (1,906)
N/A

>  <Target> (1,906)
S6 Kinase

>  <Form> (1,906)
Free Base

>  <CAS> (1,906)
1627710-50-2

>  <URL> (1,906)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/12251915142D

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JAK

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1640292-55-2

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GLUT1

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1223397-11-2

>  <URL> (1,916)
http://www.selleckchem.com/products/wzb117.html

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C17H12Cl2F3N7O2S

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BIIB-024

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Raf

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Free Base

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1096708-71-2

>  <URL> (1,917)
http://www.selleckchem.com/products/mln2480.html

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Epigenetic Reader Domain

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Hydrochloride

>  <URL> (1,918)
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M  END
>  <Mol_ID> (1,919)
1920

>  <Formula> (1,919)
C26H23N7O2

>  <MolWeight> (1,919)
465.50652

>  <Cat> (1,919)
S8116

>  <Name> (1,919)
Acalabrutinib (ACP-196)

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
BTK

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
1420477-60-6

>  <URL> (1,919)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/12251915142D

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    4.1395    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> (1,920)
1921

>  <Formula> (1,920)
C22H28N4O2

>  <MolWeight> (1,920)
380.48332

>  <Cat> (1,920)
S8111

>  <Name> (1,920)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (1,920)
EPZ015866, GSK3203591

>  <Target> (1,920)
Histone Methyltransferase

>  <Form> (1,920)
Free Base

>  <CAS> (1,920)
1616391-87-7

>  <URL> (1,920)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,921)
1922

>  <Formula> (1,921)
C28H22ClF3N6O3

>  <MolWeight> (1,921)
582.9608896

>  <Cat> (1,921)
S8206

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
Dehydrogenase

>  <Form> (1,921)
Free Base

>  <CAS> (1,921)
1448347-49-6

>  <URL> (1,921)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/12251915142D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,922)
1923

>  <Formula> (1,922)
C21H20F7N3O4S

>  <MolWeight> (1,922)
543.4550224

>  <Cat> (1,922)
S8219

>  <Name> (1,922)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (1,922)
RG1678, RO-4917838

>  <Target> (1,922)
GlyT

>  <Form> (1,922)
Free Base

>  <CAS> (1,922)
845614-11-1

>  <URL> (1,922)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,923)
1924

>  <Formula> (1,923)
C16H17BrClN3O3

>  <MolWeight> (1,923)
414.68148

>  <Cat> (1,923)
S8144

>  <Name> (1,923)
Halofuginone

>  <Synonyms> (1,923)
N/A

>  <Target> (1,923)
Others

>  <Form> (1,923)
Free Base

>  <CAS> (1,923)
55837-20-2

>  <URL> (1,923)
http://www.selleckchem.com/products/halofuginone.html

$$$$
AS1842856.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,924)
1925

>  <Formula> (1,924)
C18H22FN3O3

>  <MolWeight> (1,924)
347.3839832

>  <Cat> (1,924)
S8222

>  <Name> (1,924)
AS1842856

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
Others

>  <Form> (1,924)
Free Base

>  <CAS> (1,924)
836620-48-5

>  <URL> (1,924)
http://www.selleckchem.com/products/as1842856.html

$$$$
HLCL-61.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,925)
1926

>  <Formula> (1,925)
C23H25ClN2O

>  <MolWeight> (1,925)
380.9104

>  <Cat> (1,925)
S8209

>  <Name> (1,925)
HLCL-61 hydrochloride

>  <Synonyms> (1,925)
HLCL61

>  <Target> (1,925)
Histone Methyltransferase

>  <Form> (1,925)
Hydrochloride

>  <CAS> (1,925)
1158279-20-9

>  <URL> (1,925)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,926)
1927

>  <Formula> (1,926)
C22H22F3N3O3S2

>  <MolWeight> (1,926)
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>  <Cat> (1,926)
S7835

>  <Name> (1,926)
I-BRD9 (GSK602)

>  <Synonyms> (1,926)
GSK602

>  <Target> (1,926)
Epigenetic Reader Domain

>  <Form> (1,926)
Free Base

>  <CAS> (1,926)
1714146-59-4

>  <URL> (1,926)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,927)
1928

>  <Formula> (1,927)
C17H17N7

>  <MolWeight> (1,927)
319.36378

>  <Cat> (1,927)
S7683

>  <Name> (1,927)
PIK-III

>  <Synonyms> (1,927)
VPS34-IN2

>  <Target> (1,927)
Autophagy

>  <Form> (1,927)
Free Base

>  <CAS> (1,927)
1383716-40-2

>  <URL> (1,927)
http://www.selleckchem.com/products/pik-iii.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/12251915142D

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1929

>  <Formula> (1,928)
C23H36N2O4

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404.54294

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S7852

>  <Name> (1,928)
Eliglustat (Tartrate)

>  <Synonyms> (1,928)
GENZ-112638

>  <Target> (1,928)
Others

>  <Form> (1,928)
Tartrate

>  <CAS> (1,928)
491833-29-5

>  <URL> (1,928)
http://www.selleckchem.com/products/eliglustat-tartrate.html

$$$$
ML264.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,929)
1930

>  <Formula> (1,929)
C17H21ClN2O4S

>  <MolWeight> (1,929)
384.87764

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S8196

>  <Name> (1,929)
ML264

>  <Synonyms> (1,929)
CID-51003603

>  <Target> (1,929)
Others

>  <Form> (1,929)
Free Base

>  <CAS> (1,929)
1550008-55-3

>  <URL> (1,929)
http://www.selleckchem.com/products/ml264.html

$$$$
PD0166285.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,930)
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>  <Formula> (1,930)
C26H27Cl2N5O2

>  <MolWeight> (1,930)
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>  <Cat> (1,930)
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>  <Name> (1,930)
PD0166285

>  <Synonyms> (1,930)
N/A

>  <Target> (1,930)
Wee1

>  <Form> (1,930)
Free Base

>  <CAS> (1,930)
185039-89-8

>  <URL> (1,930)
http://www.selleckchem.com/products/pd0166285.html

$$$$
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623152-17-0

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VEGFR

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>  <CAS> (1,932)
1239875-86-5

>  <URL> (1,932)
http://www.selleckchem.com/products/sgi-7079.html

$$$$
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>  <Name> (1,933)
Pluripotin (SC1)

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N/A

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ERK

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Free Base

>  <CAS> (1,933)
839707-37-8

>  <URL> (1,933)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
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AG-221 (Enasidenib)

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N/A

>  <Target> (1,934)
Dehydrogenase

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Free Base

>  <CAS> (1,934)
1446502-11-9

>  <URL> (1,934)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
SB366791.cdx
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>  <Mol_ID> (1,935)
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>  <Formula> (1,935)
C16H14ClNO2

>  <MolWeight> (1,935)
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>  <Cat> (1,935)
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>  <Name> (1,935)
SB366791 (SB-366791)

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
TRPV

>  <Form> (1,935)
Free Base

>  <CAS> (1,935)
472981-92-3

>  <URL> (1,935)
http://www.selleckchem.com/products/sb366791.html

$$$$
PRI-724.cdx
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>  <Mol_ID> (1,936)
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>  <Formula> (1,936)
C33H32N4O4

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548.63158

>  <Cat> (1,936)
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>  <Name> (1,936)
PRI-724

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
Wnt/beta-catenin

>  <Form> (1,936)
Free Base

>  <CAS> (1,936)
847591-62-2

>  <URL> (1,936)
http://www.selleckchem.com/products/pri-724.html

$$$$
PLX7904.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,937)
1938

>  <Formula> (1,937)
C24H22F2N6O3S

>  <MolWeight> (1,937)
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>  <Cat> (1,937)
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>  <Name> (1,937)
PLX7904

>  <Synonyms> (1,937)
PB04

>  <Target> (1,937)
Raf

>  <Form> (1,937)
Free Base

>  <CAS> (1,937)
1393465-84-3

>  <URL> (1,937)
http://www.selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
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>  <Mol_ID> (1,938)
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>  <Formula> (1,938)
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>  <Name> (1,938)
SCR7

>  <Synonyms> (1,938)
N/A

>  <Target> (1,938)
DNA/RNA Synthesis

>  <Form> (1,938)
Free Base

>  <CAS> (1,938)
14892-97-8

>  <URL> (1,938)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/12251915142D

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A   35
xHCl
M  END
>  <Mol_ID> (1,939)
1940

>  <Formula> (1,939)
C26H36N6O2R

>  <MolWeight> (1,939)
464.60304

>  <Cat> (1,939)
S7948

>  <Name> (1,939)
MRT67307 HCl

>  <Synonyms> (1,939)
N/A

>  <Target> (1,939)
I¦ÊB/IKK

>  <Form> (1,939)
hydrochloride

>  <CAS> (1,939)
1190378-57-4 (free-base)

>  <URL> (1,939)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/12251915142D

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A   33
XHCl
M  END
>  <Mol_ID> (1,940)
1941

>  <Formula> (1,940)
C25H34N6OR

>  <MolWeight> (1,940)
434.57706

>  <Cat> (1,940)
S7949

>  <Name> (1,940)
MRT68921 HCl

>  <Synonyms> (1,940)
N/A

>  <Target> (1,940)
Autophagy

>  <Form> (1,940)
hydrochloride

>  <CAS> (1,940)
1190379-70-4 (free base)

>  <URL> (1,940)
http://www.selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,941)
1942

>  <Formula> (1,941)
C23H14ClFN2O2

>  <MolWeight> (1,941)
404.8208632

>  <Cat> (1,941)
S8181

>  <Name> (1,941)
SBI-0640756

>  <Synonyms> (1,941)
N/A

>  <Target> (1,941)
Others

>  <Form> (1,941)
Free Base

>  <CAS> (1,941)
N/A

>  <URL> (1,941)
http://www.selleckchem.com/products/sbi-0640756.html

$$$$
BI-78D3.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,942)
1943

>  <Formula> (1,942)
C13H9N5O5S2

>  <MolWeight> (1,942)
379.37106

>  <Cat> (1,942)
S8201

>  <Name> (1,942)
BI-78D3

>  <Synonyms> (1,942)
N/A

>  <Target> (1,942)
JNK

>  <Form> (1,942)
Free Base

>  <CAS> (1,942)
883065-90-5

>  <URL> (1,942)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,943)
1944

>  <Formula> (1,943)
C20H22N2O7S

>  <MolWeight> (1,943)
434.46288

>  <Cat> (1,943)
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>  <Name> (1,943)
Sivelestat (ONO-5046)

>  <Synonyms> (1,943)
ONO5046, LY544349, EI546

>  <Target> (1,943)
Serine Protease

>  <Form> (1,943)
Free Base

>  <CAS> (1,943)
127373-66-4

>  <URL> (1,943)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
FPS-ZM1.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,944)
1945

>  <Formula> (1,944)
C20H22ClNO

>  <MolWeight> (1,944)
327.84778

>  <Cat> (1,944)
S8185

>  <Name> (1,944)
FPS-ZM1

>  <Synonyms> (1,944)
N/A

>  <Target> (1,944)
Others

>  <Form> (1,944)
Free Base

>  <CAS> (1,944)
945714-67-0

>  <URL> (1,944)
http://www.selleckchem.com/products/fps-zm1.html

$$$$
PF-8380.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,945)
1946

>  <Formula> (1,945)
C22H21Cl2N3O5

>  <MolWeight> (1,945)
478.32524

>  <Cat> (1,945)
S8218

>  <Name> (1,945)
PF-8380

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
PDE

>  <Form> (1,945)
Free Base

>  <CAS> (1,945)
1144035-53-9

>  <URL> (1,945)
http://www.selleckchem.com/products/pf-8380.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,946)
1947

>  <Formula> (1,946)
C3H6Na2O6S2

>  <MolWeight> (1,946)
248.18568

>  <Cat> (1,946)
S4567

>  <Name> (1,946)
Eprodisate (disodium)

>  <Synonyms> (1,946)
NC-503

>  <Target> (1,946)
Others

>  <Form> (1,946)
disodium salt

>  <CAS> (1,946)
36589-58-9

>  <URL> (1,946)
http://www.selleckchem.com/products/eprodisate-disodium.html

$$$$
IC261.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,947)
1948

>  <Formula> (1,947)
C18H17NO4

>  <MolWeight> (1,947)
311.33188

>  <Cat> (1,947)
S8237

>  <Name> (1,947)
IC261

>  <Synonyms> (1,947)
SU-5607

>  <Target> (1,947)
Casein Kinase

>  <Form> (1,947)
Free Base

>  <CAS> (1,947)
186611-52-9

>  <URL> (1,947)
http://www.selleckchem.com/products/ic261.html

$$$$
BI-7273.cdx
csChFnd80/12251915142D

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,948)
1883429-21-7

>  <URL> (1,948)
http://www.selleckchem.com/products/bi-7273.html

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>  <Target> (1,949)
Androgen Receptor

>  <Form> (1,949)
Free Base

>  <CAS> (1,949)
1628316-74-4

>  <URL> (1,949)
http://www.selleckchem.com/products/mi-136.html

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>  <Cat> (1,950)
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>  <Name> (1,950)
GSK481

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
TNF-alpha

>  <Form> (1,950)
Free Base

>  <CAS> (1,950)
1622849-58-4

>  <URL> (1,950)
http://www.selleckchem.com/products/gsk481.html

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>  <Formula> (1,951)
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>  <Cat> (1,951)
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>  <Synonyms> (1,951)
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Histone Methyltransferase

>  <Form> (1,951)
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>  <CAS> (1,951)
1527503-11-2

>  <URL> (1,951)
http://www.selleckchem.com/products/a-366.html

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PI3K

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Free Base

>  <CAS> (1,952)
1254036-66-2

>  <URL> (1,952)
http://www.selleckchem.com/products/gsk2292767.html

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c-Met

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Free Base

>  <CAS> (1,953)
1173699-31-4

>  <URL> (1,953)
http://www.selleckchem.com/products/amg-337.html

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N/A
N/A

>  <Target> (1,954)
Adenosine Receptor

>  <Form> (1,954)
Free Base

>  <CAS> (1,954)
139180-30-6

>  <URL> (1,954)
http://www.selleckchem.com/products/zm241385.html

$$$$
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Calcium Channel

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>  <CAS> (1,955)
130495-35-1

>  <URL> (1,955)
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>  <Formula> (1,956)
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>  <Name> (1,956)
NQDI-1

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
Caspase

>  <Form> (1,956)
Free Base

>  <CAS> (1,956)
175026-96-7

>  <URL> (1,956)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,957)
1958

>  <Formula> (1,957)
C11H14N4O4

>  <MolWeight> (1,957)
266.25326

>  <Cat> (1,957)
S8095

>  <Name> (1,957)
Tubercidin

>  <Synonyms> (1,957)
7-deaza-adenosine

>  <Target> (1,957)
DNA/RNA Synthesis

>  <Form> (1,957)
Free Base

>  <CAS> (1,957)
69-33-0

>  <URL> (1,957)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,958)
1959

>  <Formula> (1,958)
C6H15ClF2N2O3

>  <MolWeight> (1,958)
236.6447064

>  <Cat> (1,958)
S4582

>  <Name> (1,958)
Eflornithine hydrochloride hydrate

>  <Synonyms> (1,958)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,958)
Decarboxylase

>  <Form> (1,958)
hydrochloride hydrate

>  <CAS> (1,958)
96020-91-6

>  <URL> (1,958)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
Kobe0065.cdx
csChFnd80/12251915142D

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 24 25  2  0  0  0  0
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M  END
>  <Mol_ID> (1,959)
1960

>  <Formula> (1,959)
C15H11ClF3N5O4S

>  <MolWeight> (1,959)
449.7921496

>  <Cat> (1,959)
S8303

>  <Name> (1,959)
Kobe0065

>  <Synonyms> (1,959)
N/A

>  <Target> (1,959)
Rho

>  <Form> (1,959)
Free Base

>  <CAS> (1,959)
436133-68-5

>  <URL> (1,959)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,960)
1961

>  <Formula> (1,960)
C27H34ClNO2S

>  <MolWeight> (1,960)
472.08236

>  <Cat> (1,960)
S8236

>  <Name> (1,960)
MK-886 (L-663,536)

>  <Synonyms> (1,960)
L-663536

>  <Target> (1,960)
Lipoxygenase

>  <Form> (1,960)
Free Base

>  <CAS> (1,960)
118414-82-7

>  <URL> (1,960)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,961)
1962

>  <Formula> (1,961)
C26H26N6O2S

>  <MolWeight> (1,961)
486.58864

>  <Cat> (1,961)
S8294

>  <Name> (1,961)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,961)
BI 1482694, HM61713, HM71224

>  <Target> (1,961)
EGFR

>  <Form> (1,961)
Free Base

>  <CAS> (1,961)
1353550-13-6

>  <URL> (1,961)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/12251915142D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
1963

>  <Formula> (1,962)
C4H6N2

>  <MolWeight> (1,962)
82.10384

>  <Cat> (1,962)
S1717

>  <Name> (1,962)
Fomepizole (Antizol)

>  <Synonyms> (1,962)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,962)
5-alpha Reductase

>  <Form> (1,962)
Free Base

>  <CAS> (1,962)
7554-65-6

>  <URL> (1,962)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
IMR-1.cdx
csChFnd80/12251915142D

 23 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
  3  4  2  0  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
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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
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
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 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,963)
1964

>  <Formula> (1,963)
C15H15NO5S2

>  <MolWeight> (1,963)
353.4133

>  <Cat> (1,963)
S8280

>  <Name> (1,963)
IMR-1

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
Gamma-secretase

>  <Form> (1,963)
Free Base

>  <CAS> (1,963)
310456-65-6

>  <URL> (1,963)
http://www.selleckchem.com/products/imr-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/12251915142D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,964)
1965

>  <Formula> (1,964)
C11H13IN4O4

>  <MolWeight> (1,964)
392.14979

>  <Cat> (1,964)
S8314

>  <Name> (1,964)
5-Iodotubercidin

>  <Synonyms> (1,964)
NSC 113939, 5-ITu

>  <Target> (1,964)
Adenosine Receptor

>  <Form> (1,964)
Free Base

>  <CAS> (1,964)
24386-93-4

>  <URL> (1,964)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/12251915142D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  2  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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  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
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M  END
>  <Mol_ID> (1,965)
1966

>  <Formula> (1,965)
C20H25NO2S2

>  <MolWeight> (1,965)
375.548

>  <Cat> (1,965)
S4675

>  <Name> (1,965)
Tiagabine

>  <Synonyms> (1,965)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,965)
GABA Receptor

>  <Form> (1,965)
Free Base

>  <CAS> (1,965)
115103-54-3

>  <URL> (1,965)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/12251915142D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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> (1,966)
1967

>  <Formula> (1,966)
C22H30N6O4S

>  <MolWeight> (1,966)
474.5764

>  <Cat> (1,966)
S4684

>  <Name> (1,966)
Sildenafil

>  <Synonyms> (1,966)
Revatio, UK-92480, Viagra

>  <Target> (1,966)
PDE

>  <Form> (1,966)
Free Base

>  <CAS> (1,966)
139755-83-2

>  <URL> (1,966)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/12251915142D

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   10.2434    4.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    1.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    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
  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
 10 14  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
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 18  1  0  0  0  0
 13 15  1  0  0  0  0
  1 22  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
1968

>  <Formula> (1,967)
C17H19ClN4O

>  <MolWeight> (1,967)
330.81196

>  <Cat> (1,967)
S4694

>  <Name> (1,967)
Alosetron Hydrochloride

>  <Synonyms> (1,967)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (1,967)
5-HT Receptor

>  <Form> (1,967)
hydrochloride

>  <CAS> (1,967)
122852-69-1

>  <URL> (1,967)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/12251915142D

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    8.4719    6.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    5.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    8.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    8.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    8.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   10.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   10.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    8.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   10.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   12.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   13.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   12.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4239   10.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756   12.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936   13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183   12.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183   10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   13.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    8.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837    3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    4.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    3.6361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    2.6461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0847    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    0.0000    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 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
 15 18  1  0  0  0  0
 10 12  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
  8 19  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  2 28  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,968)
1969

>  <Formula> (1,968)
C30H32F6N4O

>  <MolWeight> (1,968)
578.5916992

>  <Cat> (1,968)
S4654

>  <Name> (1,968)
Netupitant

>  <Synonyms> (1,968)
CID6451149, CID 6451149, CID-6451149

>  <Target> (1,968)
Substance P

>  <Form> (1,968)
Free Base

>  <CAS> (1,968)
290297-26-6

>  <URL> (1,968)
http://www.selleckchem.com/products/netupitant.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/12251915142D

 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
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,969)
1970

>  <Formula> (1,969)
C18H27N3O6S3

>  <MolWeight> (1,969)
477.61848

>  <Cat> (1,969)
S7762

>  <Name> (1,969)
TRx0237 (LMTX) mesylate

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
Microtubule Associated

>  <Form> (1,969)
Dimesylate

>  <CAS> (1,969)
1236208-20-0

>  <URL> (1,969)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/12251915142D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,970)
1971

>  <Formula> (1,970)
C29H50O2

>  <MolWeight> (1,970)
430.7061

>  <Cat> (1,970)
S4686

>  <Name> (1,970)
Vitamin E

>  <Synonyms> (1,970)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,970)
COX,VEGFR

>  <Form> (1,970)
Free Base

>  <CAS> (1,970)
21590

>  <URL> (1,970)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
CCF642.cdx
csChFnd80/12251915142D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5494    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1188    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    4.1176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782    2.4819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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  8  1  0  0  0  0
 12 13  2  0  0  0  0
  9 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 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
  7 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
1972

>  <Formula> (1,971)
C15H10N2O4S3

>  <MolWeight> (1,971)
378.4459

>  <Cat> (1,971)
S8281

>  <Name> (1,971)
CCF642

>  <Synonyms> (1,971)
AC1LYELL

>  <Target> (1,971)
Thioredoxin

>  <Form> (1,971)
Free Base

>  <CAS> (1,971)
346640-08-2

>  <URL> (1,971)
http://www.selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/12251915142D

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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 13 15  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 26  2  0  0  0  0
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 23 28  1  0  0  0  0
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 28 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 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
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,972)
1973

>  <Formula> (1,972)
C26H27F4N3O7

>  <MolWeight> (1,972)
569.5020928

>  <Cat> (1,972)
S7775

>  <Name> (1,972)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,972)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,972)
Caspase

>  <Form> (1,972)
Free Base

>  <CAS> (1,972)
254750-02-2

>  <URL> (1,972)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/12251915142D

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    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    6.0377    0.0000 C   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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  8 13  1  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,973)
1974

>  <Formula> (1,973)
C26H28N4O4S

>  <MolWeight> (1,973)
492.58992

>  <Cat> (1,973)
S7625

>  <Name> (1,973)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,973)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,973)
PARP

>  <Form> (1,973)
4-?methylbenzen

>  <CAS> (1,973)
1038915-73-9

>  <URL> (1,973)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
LY3023414.cdx
csChFnd80/12251915142D

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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
  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
  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
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 14 17  1  0  0  0  0
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 22 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,974)
1975

>  <Formula> (1,974)
C23H26N4O3

>  <MolWeight> (1,974)
406.47754

>  <Cat> (1,974)
S8322

>  <Name> (1,974)
LY3023414

>  <Synonyms> (1,974)
GTPL8918

>  <Target> (1,974)
Akt

>  <Form> (1,974)
Free Base

>  <CAS> (1,974)
1386874-06-1

>  <URL> (1,974)
http://www.selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/12251915142D

 33 33  0  0  0  0  0  0  0  0999 V2000
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    5.5340    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4212    6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0100    6.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.8072    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  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 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
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 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
 18 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 23  2  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,975)
1976

>  <Formula> (1,975)
C24H42O7P2

>  <MolWeight> (1,975)
504.533602

>  <Cat> (1,975)
S8302

>  <Name> (1,975)
SR-12813

>  <Synonyms> (1,975)
N/A

>  <Target> (1,975)
HMG-CoA Reductase

>  <Form> (1,975)
Free Base

>  <CAS> (1,975)
126411-39-0

>  <URL> (1,975)
http://www.selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/12251915142D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.3069    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
  8  9  1  0  0  0  0
  3 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
 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 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
M  END
>  <Mol_ID> (1,976)
1977

>  <Formula> (1,976)
C18H19BrN2S

>  <MolWeight> (1,976)
375.32586

>  <Cat> (1,976)
S8284

>  <Name> (1,976)
Fatostatin

>  <Synonyms> (1,976)
Fatostatin A

>  <Target> (1,976)
Others

>  <Form> (1,976)
hydrobromide

>  <CAS> (1,976)
298197-04-3

>  <URL> (1,976)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/12251915142D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    1.5985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9453    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3147    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147    3.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779    4.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    6.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 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  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
 15 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 19  2  0  0  0  0
  7 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  7  1  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,977)
1978

>  <Formula> (1,977)
C24H24FN7O

>  <MolWeight> (1,977)
445.4920632

>  <Cat> (1,977)
S8292

>  <Name> (1,977)
Selonsertib (GS-4997)

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Caspase

>  <Form> (1,977)
Free Base

>  <CAS> (1,977)
1448428-04-3

>  <URL> (1,977)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
Rivastigmine.cdx
csChFnd80/12251915142D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    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
    7.2831    0.7024    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
    6.0664    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8073    0.0000 O   0  0  0  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
    1.2124    2.8073    0.0000 N   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    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 N   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
    9.7079    0.7073    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
M  END
>  <Mol_ID> (1,978)
1979

>  <Formula> (1,978)
C14H22N2O2

>  <MolWeight> (1,978)
250.33668

>  <Cat> (1,978)
S4687

>  <Name> (1,978)
Rivastigmine

>  <Synonyms> (1,978)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (1,978)
AChR

>  <Form> (1,978)
Free Base

>  <CAS> (1,978)
123441-03-2

>  <URL> (1,978)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
Epoxomicin.cdx
csChFnd80/12251915142D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  2  1  1  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
1980

>  <Formula> (1,979)
C28H50N4O7

>  <MolWeight> (1,979)
554.7192

>  <Cat> (1,979)
S7038

>  <Name> (1,979)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
Proteasome

>  <Form> (1,979)
Free Base

>  <CAS> (1,979)
134381-21-8

>  <URL> (1,979)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/12251915142D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,980)
1981

>  <Formula> (1,980)
R

>  <Cat> (1,980)
S7377

>  <Name> (1,980)
Aprotinin

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
Serine Protease

>  <CAS> (1,980)
9087-70-1

>  <URL> (1,980)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/12251915142D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
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 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,981)
1982

>  <Formula> (1,981)
C19H18F5N5O5S

>  <MolWeight> (1,981)
523.433736

>  <Cat> (1,981)
S8173

>  <Name> (1,981)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,981)
MK-8931

>  <Target> (1,981)
BACE

>  <Form> (1,981)
Trifluoroacetat

>  <CAS> (1,981)
1286770-55-5(free base)

>  <URL> (1,981)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
SQ22536.cdx
csChFnd80/12251915142D

 15 17  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  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  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,982)
1983

>  <Formula> (1,982)
C9H11N5O

>  <MolWeight> (1,982)
205.21654

>  <Cat> (1,982)
S8283

>  <Name> (1,982)
SQ22536

>  <Synonyms> (1,982)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (1,982)
cAMP

>  <Form> (1,982)
Free Base

>  <CAS> (1,982)
17318-31-9

>  <URL> (1,982)
http://www.selleckchem.com/products/sq22536.html

$$$$
LY333531.cdx
csChFnd80/12251915142D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    5.8628   10.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  0  0  0  0
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 16 22  1  0  0  0  0
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 25 17  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 30  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,983)
1984

>  <Formula> (1,983)
C28H29ClN4O3

>  <MolWeight> (1,983)
505.00786

>  <Cat> (1,983)
S7663

>  <Name> (1,983)
LY333531 HCl

>  <Synonyms> (1,983)
Ruboxistaurin

>  <Target> (1,983)
PKC

>  <Form> (1,983)
hydrochloride

>  <CAS> (1,983)
169939-93-9

>  <URL> (1,983)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,984)
1985

>  <Formula> (1,984)
C25H23Cl2FN6O

>  <MolWeight> (1,984)
513.3941232

>  <Cat> (1,984)
S7807

>  <Name> (1,984)
FRAX486

>  <Synonyms> (1,984)
N/A

>  <Target> (1,984)
PAK

>  <Form> (1,984)
Free Base

>  <CAS> (1,984)
1232030-35-1

>  <URL> (1,984)
http://www.selleckchem.com/products/frax486.html

$$$$
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>  <Mol_ID> (1,985)
1986

>  <Formula> (1,985)
C19H11N3Na2O7S2

>  <MolWeight> (1,985)
503.41608

>  <Cat> (1,985)
S8182

>  <Name> (1,985)
NSC87877

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Others

>  <Form> (1,985)
sodium salt

>  <CAS> (1,985)
56932-43-5

>  <URL> (1,985)
http://www.selleckchem.com/products/nsc87877.html

$$$$
SIS3.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,986)
1987

>  <Formula> (1,986)
C28H28ClN3O3

>  <MolWeight> (1,986)
489.99322

>  <Cat> (1,986)
S7959

>  <Name> (1,986)
SIS3 HCl

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
TGF-beta/Smad

>  <Form> (1,986)
hydrochloride

>  <CAS> (1,986)
521984-48-5

>  <URL> (1,986)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,987)
1988

>  <Formula> (1,987)
C24H24F5N5O

>  <MolWeight> (1,987)
493.472276

>  <Cat> (1,987)
S8200

>  <Name> (1,987)
MK-4101

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
Hedgehog/Smoothened

>  <Form> (1,987)
Free Base

>  <CAS> (1,987)
935273-79-3

>  <URL> (1,987)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/12251915142D

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    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    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  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,988)
1989

>  <Formula> (1,988)
C12H15N2O11V

>  <MolWeight> (1,988)
414.1958

>  <Cat> (1,988)
S8174

>  <Name> (1,988)
VO-Ohpic trihydrate

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
Others

>  <Form> (1,988)
trihydrate

>  <CAS> (1,988)
476310-60-8

>  <URL> (1,988)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/12251915142D

 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
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    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
    4.2000    0.0000    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
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   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
    4.2000    2.4249    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
M  END
>  <Mol_ID> (1,989)
1990

>  <Formula> (1,989)
C8H12O4

>  <MolWeight> (1,989)
172.17848

>  <Cat> (1,989)
S4712

>  <Name> (1,989)
Diethylmaleate

>  <Target> (1,989)
Others

>  <Form> (1,989)
Free Base

>  <CAS> (1,989)
141-05-9

>  <URL> (1,989)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/12251915142D

 26 28  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
    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
    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 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 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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
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    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
    8.4870    3.5000    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  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  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
 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
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 19 20  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
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,990)
1991

>  <Formula> (1,990)
C20H23N3O3

>  <MolWeight> (1,990)
353.41492

>  <Cat> (1,990)
S8113

>  <Name> (1,990)
BI-9564

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
Epigenetic Reader Domain

>  <Form> (1,990)
Free Base

>  <CAS> (1,990)
1883429-22-8

>  <URL> (1,990)
http://www.selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/12251915142D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   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
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    2.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    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
  6  7  1  0  0  0  0
  1  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
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 13 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 13  2  0  0  0  0
 14 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 16  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,991)
1992

>  <Formula> (1,991)
C19H14FN3O3S

>  <MolWeight> (1,991)
383.3961632

>  <Cat> (1,991)
S8242

>  <Name> (1,991)
EAI045

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
EGFR

>  <Form> (1,991)
Free Base

>  <CAS> (1,991)
1942114-09-1

>  <URL> (1,991)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/12251915142D

158159  0  0  0  0  0  0  0  0999 V2000
    3.6351   10.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.2483   28.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8479   31.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5412   34.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4671   35.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8543   35.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.0994   36.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9297   34.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4126   37.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4880   36.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6577   38.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9708   38.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0449   37.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7998   36.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3580   38.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7451   31.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0880   35.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8205   30.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7629   35.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1540   35.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3034   33.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8751   29.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7997   29.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1869   29.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4341   30.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0426   27.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9665   28.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2622   28.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,992)
1993

>  <Formula> (1,992)
C104H178N26O25S2

>  <MolWeight> (1,992)
2256.81532

>  <Cat> (1,992)
S8309

>  <Name> (1,992)
ATI-2341

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
CXCR

>  <Form> (1,992)
Free Base

>  <CAS> (1,992)
1337878-62-2

>  <URL> (1,992)
http://www.selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (1,993)
1994

>  <Formula> (1,993)
C16H16O5

>  <MolWeight> (1,993)
288.29524

>  <Cat> (1,993)
S8279

>  <Name> (1,993)
Shikonin

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
Others

>  <Form> (1,993)
Free Base

>  <CAS> (1,993)
517-89-5

>  <URL> (1,993)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/12251915142D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  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 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
1995

>  <Formula> (1,994)
C17H11KN2O6S2

>  <MolWeight> (1,994)
442.50734

>  <Cat> (1,994)
S8327

>  <Name> (1,994)
KYA1797K

>  <Synonyms> (1,994)
N/A

>  <Target> (1,994)
Wnt/beta-catenin

>  <Form> (1,994)
potassium salt

>  <CAS> (1,994)
1956356-56-1

>  <URL> (1,994)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/12251915142D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699    4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192    6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4930    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7464    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    1.4253    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
   15.1660    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4450    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3818    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3123    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2512    5.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6435    5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    6.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6135    7.1333    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 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 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
 29 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
M  END
>  <Mol_ID> (1,995)
1996

>  <Formula> (1,995)
C22H31N9O3

>  <MolWeight> (1,995)
469.54004

>  <Cat> (1,995)
S7966

>  <Name> (1,995)
AZD8835

>  <Synonyms> (1,995)
N/A

>  <Target> (1,995)
PI3K

>  <Form> (1,995)
Free Base

>  <CAS> (1,995)
1620576-64-8

>  <URL> (1,995)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/12251915142D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5447    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5447    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132    2.3409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6734    2.7283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.5270    4.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9523    2.1588    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
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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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 12  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
1997

>  <Formula> (1,996)
C18H15N5O6S2

>  <MolWeight> (1,996)
461.4716

>  <Cat> (1,996)
S8251

>  <Name> (1,996)
Necrosulfonamide

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
Others

>  <Form> (1,996)
Free Base

>  <CAS> (1,996)
1360614-48-7

>  <URL> (1,996)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/12251915142D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5794    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3670    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759    8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1141    7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4291    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.1075    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  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  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
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  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
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 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,997)
1998

>  <Formula> (1,997)
C20H20Cl2N6O3

>  <MolWeight> (1,997)
463.3172

>  <Cat> (1,997)
S7006

>  <Name> (1,997)
BAY-61-3606

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
Syk

>  <Form> (1,997)
dihydrochloride

>  <CAS> (1,997)
648903-57-5

>  <URL> (1,997)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
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>  <Mol_ID> (1,998)
1999

>  <Formula> (1,998)
C23H20N6O3

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428.4433

>  <Cat> (1,998)
S8246

>  <Name> (1,998)
RK-33

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
DNA/RNA Synthesis

>  <Form> (1,998)
Free Base

>  <CAS> (1,998)
1070773-09-9

>  <URL> (1,998)
http://www.selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (1,999)
2000

>  <Formula> (1,999)
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>  <MolWeight> (1,999)
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>  <Cat> (1,999)
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>  <Name> (1,999)
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>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
Others

>  <Form> (1,999)
Free Base

>  <CAS> (1,999)
2012607-27-9

>  <URL> (1,999)
http://www.selleckchem.com/products/wnk463.html

$$$$
LOXO-101.cdx
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>  <Mol_ID> (2,000)
2001

>  <Formula> (2,000)
C21H24F2N6O6S

>  <MolWeight> (2,000)
526.5136664

>  <Cat> (2,000)
S7960

>  <Name> (2,000)
LOXO-101(sulfate)

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Trk receptor

>  <Form> (2,000)
sulfate

>  <CAS> (2,000)
1223405-08-0

>  <URL> (2,000)
http://www.selleckchem.com/products/loxo-101.html

$$$$
CeMMEC13.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,001)
2002

>  <Formula> (2,001)
C19H16N2O4

>  <MolWeight> (2,001)
336.34134

>  <Cat> (2,001)
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>  <Name> (2,001)
CeMMEC13

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N/A

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1790895-25-8

>  <URL> (2,001)
http://www.selleckchem.com/products/cemmec13.html

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>  <Mol_ID> (2,002)
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>  <Formula> (2,002)
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S8118

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RHPS 4 methosulfate

>  <Synonyms> (2,002)
NSC714187

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Telomerase

>  <Form> (2,002)
methyl sulfate

>  <CAS> (2,002)
390362-78-4

>  <URL> (2,002)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
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>  <Mol_ID> (2,003)
2004

>  <Formula> (2,003)
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>  <MolWeight> (2,003)
423.89208

>  <Cat> (2,003)
S8355

>  <Name> (2,003)
APS-2-79 HCl

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
MEK

>  <Form> (2,003)
hydrochloride

>  <CAS> (2,003)
2002381-31-7

>  <URL> (2,003)
http://www.selleckchem.com/products/aps-2-79.html

$$$$
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>  <Mol_ID> (2,004)
2005

>  <Formula> (2,004)
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>  <Synonyms> (2,004)
N/A

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EGFR

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Free Base

>  <CAS> (2,004)
113104-25-9

>  <URL> (2,004)
http://www.selleckchem.com/products/nsc228155.html

$$$$
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>  <Mol_ID> (2,005)
2006

>  <Formula> (2,005)
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>  <MolWeight> (2,005)
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>  <Cat> (2,005)
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>  <Name> (2,005)
BMS-911543

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
JAK

>  <Form> (2,005)
Free Base

>  <CAS> (2,005)
1271022-90-2

>  <URL> (2,005)
http://www.selleckchem.com/products/bms-911543.html

$$$$
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    1.1326   13.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    8.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    4.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2632    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6958    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    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
  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
 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 14  1  0  0  0  0
  8 19  3  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
 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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 37 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 38  1  0  0  0  0
 36 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,006)
2007

>  <Formula> (2,006)
C36H42N6O

>  <MolWeight> (2,006)
574.75828

>  <Cat> (2,006)
S7575

>  <Name> (2,006)
LLY-507

>  <Synonyms> (2,006)
N/A

>  <Target> (2,006)
Histone Methyltransferase

>  <Form> (2,006)
Free Base

>  <CAS> (2,006)
1793053-37-8

>  <URL> (2,006)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/12251915142D

 31 35  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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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> (2,007)
2008

>  <Formula> (2,007)
C23H22O6

>  <MolWeight> (2,007)
394.41718

>  <Cat> (2,007)
S8132

>  <Name> (2,007)
Deguelin

>  <Synonyms> (2,007)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,007)
Akt

>  <Form> (2,007)
Free Base

>  <CAS> (2,007)
522-17-8

>  <URL> (2,007)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/12251915142D

  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> (2,008)
2009

>  <Formula> (2,008)
C4H9NO2

>  <MolWeight> (2,008)
103.11976

>  <Cat> (2,008)
S4700

>  <Name> (2,008)
4-Aminobutyric acid

>  <Synonyms> (2,008)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,008)
GABA Receptor

>  <Form> (2,008)
Free Base

>  <CAS> (2,008)
20791

>  <URL> (2,008)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/12251915142D

 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> (2,009)
2010

>  <Formula> (2,009)
C26H40O5

>  <MolWeight> (2,009)
432.5928

>  <Cat> (2,009)
S4709

>  <Name> (2,009)
Latanoprost

>  <Synonyms> (2,009)
Xalatan, PhXA41, PHXA-41

>  <Target> (2,009)
GPR

>  <Form> (2,009)
Free Base

>  <CAS> (2,009)
130209-82-4

>  <URL> (2,009)
http://www.selleckchem.com/products/latanoprost.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/12251915142D

 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
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 10  2  1  0  0  0  0
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 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> (2,010)
2011

>  <Formula> (2,010)
C18H20ClN5O4S

>  <MolWeight> (2,010)
437.9005

>  <Cat> (2,010)
S7518

>  <Name> (2,010)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
Topoisomerase

>  <Form> (2,010)
hydrochloride

>  <CAS> (2,010)
175519-16-1

>  <URL> (2,010)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/12251915142D

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    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 24 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> (2,011)
2012

>  <Formula> (2,011)
C22H15F3N4O2

>  <MolWeight> (2,011)
424.3753096

>  <Cat> (2,011)
S8189

>  <Name> (2,011)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
VEGFR

>  <Form> (2,011)
Free Base

>  <CAS> (2,011)
861875-60-7

>  <URL> (2,011)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
CPI-637.cdx
csChFnd80/12251915142D

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    3.0956    6.7608    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  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 12  1  0  0  0  0
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 22 17  1  0  0  0  0
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M  END
>  <Mol_ID> (2,012)
2013

>  <Formula> (2,012)
C22H22N6O

>  <MolWeight> (2,012)
386.44968

>  <Cat> (2,012)
S8190

>  <Name> (2,012)
CPI-637

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
Epigenetic Reader Domain

>  <Form> (2,012)
Free Base

>  <CAS> (2,012)
1884712-47-3

>  <URL> (2,012)
http://www.selleckchem.com/products/cpi-637.html

$$$$
GGTI 298.cdx
csChFnd80/12251915142D

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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
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 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2014

>  <Formula> (2,013)
C29H34F3N3O5S

>  <MolWeight> (2,013)
593.6575696

>  <Cat> (2,013)
S7466

>  <Name> (2,013)
GGTI 298 TFA salt

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
Transferase

>  <Form> (2,013)
trifluoroacetat

>  <CAS> (2,013)
1217457-86-7

>  <URL> (2,013)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,014)
2015

>  <Formula> (2,014)
C19H20F2N4O4

>  <MolWeight> (2,014)
406.3833064

>  <Cat> (2,014)
S8125

>  <Name> (2,014)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
p38 MAPK

>  <Form> (2,014)
Free Base

>  <CAS> (2,014)
449811-01-2

>  <URL> (2,014)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
ML390.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,015)
2016

>  <Formula> (2,015)
C21H21F3N2O3

>  <MolWeight> (2,015)
406.3982496

>  <Cat> (2,015)
S8382

>  <Name> (2,015)
ML390

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
Dehydrogenase

>  <Form> (2,015)
Free Base

>  <URL> (2,015)
http://www.selleckchem.com/products/ml390.html

$$$$
AS101.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,016)
2017

>  <Formula> (2,016)
C2H8Cl3NO2Te

>  <MolWeight> (2,016)
312.04942

>  <Cat> (2,016)
S8301

>  <Name> (2,016)
AS101

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
Others

>  <Form> (2,016)
Coordination Co

>  <CAS> (2,016)
106566-58-9

>  <URL> (2,016)
http://www.selleckchem.com/products/as101.html

$$$$
OICR-9429.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,017)
2018

>  <Formula> (2,017)
C29H32F3N5O3

>  <MolWeight> (2,017)
555.5912896

>  <Cat> (2,017)
S7833

>  <Name> (2,017)
OICR-9429

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Histone Methyltransferase

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
1801787-56-3

>  <URL> (2,017)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
BDA-366.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,018)
2019

>  <Formula> (2,018)
C24H29N3O4

>  <MolWeight> (2,018)
423.50476

>  <Cat> (2,018)
S7849

>  <Name> (2,018)
BDA-366

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
Bcl-2

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
1909226-00-1

>  <URL> (2,018)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,019)
2020

>  <Formula> (2,019)
C38H47ClN4O4

>  <MolWeight> (2,019)
659.25718

>  <Cat> (2,019)
S7875

>  <Name> (2,019)
NVP-CGM097

>  <Synonyms> (2,019)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (2,019)
E3 Ligase

>  <Form> (2,019)
Free Base

>  <CAS> (2,019)
1313363-54-0

>  <URL> (2,019)
http://www.selleckchem.com/products/nvp-cgm097.html

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>  <Mol_ID> (2,020)
2021

>  <Formula> (2,020)
C23H16F3N3O3

>  <MolWeight> (2,020)
439.3866496

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>  <Name> (2,020)
BFH772

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>  <Target> (2,020)
VEGFR

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
890128-81-1

>  <URL> (2,020)
http://www.selleckchem.com/products/bfh772.html

$$$$
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>  <Formula> (2,021)
C27H33F3N4O3

>  <MolWeight> (2,021)
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>  <Cat> (2,021)
S8353

>  <Name> (2,021)
CPI-1205

>  <Synonyms> (2,021)
CPI 1205, CPI1205

>  <Target> (2,021)
Histone Methyltransferase

>  <Form> (2,021)
Free Base

>  <CAS> (2,021)
1621862-70-1

>  <URL> (2,021)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
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ONO 7300243, ONO7300243

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LPA Receptor

>  <Form> (2,022)
Free Base

>  <CAS> (2,022)
638132-34-0

>  <URL> (2,022)
http://www.selleckchem.com/products/ono-7300243.html

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>  <Target> (2,023)
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Free Base

>  <CAS> (2,023)
115103-85-0

>  <URL> (2,023)
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>  <Target> (2,024)
Estrogen/progestogen Receptor

>  <Form> (2,024)
Free Base

>  <CAS> (2,024)
1639042-08-2

>  <URL> (2,024)
http://www.selleckchem.com/products/azd9496.html

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C29H31ClN8O5

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S7687

>  <Name> (2,025)
GSK269962 HCl

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GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

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ROCK

>  <Form> (2,025)
hydrochloride

>  <CAS> (2,025)
850664-21-0(free base)

>  <URL> (2,025)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
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2027

>  <Formula> (2,026)
C16H14BrNO5S

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412.25506

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S8228

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NT157

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N/A

>  <Target> (2,026)
IGF-1R

>  <Form> (2,026)
Free Base

>  <CAS> (2,026)
1384426-12-3

>  <URL> (2,026)
http://www.selleckchem.com/products/nt157.html

$$$$
Rbin-1.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,027)
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C13H12N4S

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S8376

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Rbin-1

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ribozinoindole-1

>  <Target> (2,027)
DNA/RNA Synthesis

>  <Form> (2,027)
Free Base

>  <CAS> (2,027)
328023-11-6

>  <URL> (2,027)
http://www.selleckchem.com/products/rbin-1.html

$$$$
RO9021.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,028)
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C18H25N7O

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S7286

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RO9021

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N/A

>  <Target> (2,028)
Syk

>  <Form> (2,028)
Free Base

>  <CAS> (2,028)
1446790-62-0

>  <URL> (2,028)
http://www.selleckchem.com/products/ro9021.html

$$$$
YM-58483 (BTP2).cdx
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>  <Formula> (2,029)
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>  <Name> (2,029)
YM-58483 (BTP2)

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Calcium Channel

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
223499-30-7

>  <URL> (2,029)
http://www.selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,030)
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>  <Formula> (2,030)
C14H24Cl2N4O2

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>  <Cat> (2,030)
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>  <Name> (2,030)
BGP-15 2HCl

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
PARP

>  <Form> (2,030)
dihydrochloride

>  <CAS> (2,030)
66611-37-8

>  <URL> (2,030)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,031)
2032

>  <Formula> (2,031)
C17H9Cl2N3O2

>  <MolWeight> (2,031)
358.17826

>  <Cat> (2,031)
S8249

>  <Name> (2,031)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (2,031)
Hedgehog Pathway Inhibitor 4

>  <Target> (2,031)
Hedgehog/Smoothened

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
302803-72-1

>  <URL> (2,031)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,032)
2033

>  <Formula> (2,032)
C26H24N8O2

>  <MolWeight> (2,032)
480.52116

>  <Cat> (2,032)
S8362

>  <Name> (2,032)
ARRY-380 (ONT-380)

>  <Synonyms> (2,032)
Tucatinib

>  <Target> (2,032)
HER2

>  <Form> (2,032)
Free Base

>  <CAS> (2,032)
937263-43-9

>  <URL> (2,032)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,033)
2034

>  <Formula> (2,033)
C16H15ClN4O

>  <MolWeight> (2,033)
314.7695

>  <Cat> (2,033)
S8287

>  <Name> (2,033)
CPI-455 HCl

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
Histone Demethylase

>  <Form> (2,033)
hydrochloride

>  <CAS> (2,033)
1628208-23-0(free base)

>  <URL> (2,033)
http://www.selleckchem.com/products/cpi-455.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,034)
2035

>  <Formula> (2,034)
C30H22F2N6O3

>  <MolWeight> (2,034)
552.5308864

>  <Cat> (2,034)
S7014

>  <Name> (2,034)
LY2801653 (Merestinib)

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
c-Met

>  <Form> (2,034)
Free Base

>  <CAS> (2,034)
1206799-15-6

>  <URL> (2,034)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,035)
2036

>  <Formula> (2,035)
C18H22N8O2

>  <MolWeight> (2,035)
382.41968

>  <Cat> (2,035)
S8163

>  <Name> (2,035)
GDC-0084

>  <Synonyms> (2,035)
N/A

>  <Target> (2,035)
PI3K

>  <Form> (2,035)
Free Base

>  <CAS> (2,035)
1382979-44-3

>  <URL> (2,035)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,036)
2037

>  <Formula> (2,036)
C27H26N2O4S

>  <MolWeight> (2,036)
474.57134

>  <Cat> (2,036)
S8403

>  <Name> (2,036)
MX69

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
Mdm2

>  <Form> (2,036)
Free Base

>  <CAS> (2,036)
1005264-47-0

>  <URL> (2,036)
http://www.selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,037)
2038

>  <Formula> (2,037)
C19H31N3O6

>  <MolWeight> (2,037)
397.46594

>  <Cat> (2,037)
S7420

>  <Name> (2,037)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,037)
Cathepsin B Inhibitor IV

>  <Target> (2,037)
Cysteine Protease

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
147859-80-1

>  <URL> (2,037)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,038)
2039

>  <Formula> (2,038)
C13H18N2O5S

>  <MolWeight> (2,038)
314.35742

>  <Cat> (2,038)
S8433

>  <Name> (2,038)
NS-398 (NS398)

>  <Synonyms> (2,038)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,038)
COX

>  <Form> (2,038)
Free Base

>  <CAS> (2,038)
123653-11-2

>  <URL> (2,038)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,039)
2040

>  <Formula> (2,039)
C15H18ClIN2O2S

>  <MolWeight> (2,039)
452.73809

>  <Cat> (2,039)
S8388

>  <Name> (2,039)
ML-7 HCl

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
Others

>  <Form> (2,039)
hydrochloride

>  <CAS> (2,039)
110448-33-4

>  <URL> (2,039)
http://www.selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,040)
2041

>  <Formula> (2,040)
C43H66N6O8

>  <MolWeight> (2,040)
795.01954

>  <Cat> (2,040)
S8359

>  <Name> (2,040)
UNC3866

>  <Synonyms> (2,040)
Free Base

>  <Target> (2,040)
Histone Methyltransferase

>  <Form> (2,040)
Free Base

>  <CAS> (2,040)
1872382-47-2

>  <URL> (2,040)
http://www.selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,041)
2042

>  <Formula> (2,041)
C15H18ClNaO4

>  <MolWeight> (2,041)
320.74379

>  <Cat> (2,041)
S8244

>  <Name> (2,041)
Etomoxir (Na salt)

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
Transferase

>  <Form> (2,041)
sodium salt

>  <CAS> (2,041)
828934-41-4

>  <URL> (2,041)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,042)
2043

>  <Formula> (2,042)
C16H16N8O

>  <MolWeight> (2,042)
336.35124

>  <Cat> (2,042)
S7891

>  <Name> (2,042)
CC-115

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
DNA-PK

>  <Form> (2,042)
Free Base

>  <CAS> (2,042)
1228013-15-7

>  <URL> (2,042)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,047)
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>  <Formula> (2,047)
C25H30N6O2

>  <MolWeight> (2,047)
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>  <Cat> (2,047)
S8401

>  <Name> (2,047)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
FGFR

>  <Form> (2,047)
Free Base

>  <CAS> (2,047)
1346242-81-6

>  <URL> (2,047)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Apoptozole.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,048)
2049

>  <Formula> (2,048)
C33H25F6N3O3

>  <MolWeight> (2,048)
625.5603192

>  <Cat> (2,048)
S8365

>  <Name> (2,048)
Apoptozole

>  <Synonyms> (2,048)
Apoptosis Activator VII

>  <Target> (2,048)
HSP

>  <Form> (2,048)
Free Base

>  <CAS> (2,048)
1054543-47-3

>  <URL> (2,048)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,049)
2050

>  <Formula> (2,049)
C17H16N6O3S2

>  <MolWeight> (2,049)
416.47734

>  <Cat> (2,049)
S8334

>  <Name> (2,049)
XMU-MP-1

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
Hippo pathway

>  <Form> (2,049)
Free Base

>  <URL> (2,049)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,050)
2051

>  <Formula> (2,050)
C16H18Cl2N4O

>  <MolWeight> (2,050)
353.24632

>  <Cat> (2,050)
S7935

>  <Name> (2,050)
Y-39983 HCl

>  <Synonyms> (2,050)
Y-33075 HCl

>  <Target> (2,050)
ROCK

>  <Form> (2,050)
dihydrochloride

>  <CAS> (2,050)
173897-44-4

>  <URL> (2,050)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
MS049.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,051)
2052

>  <Formula> (2,051)
C15H26Cl2N2O

>  <MolWeight> (2,051)
321.28574

>  <Cat> (2,051)
S8147

>  <Name> (2,051)
MS049

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
Histone Methyltransferase

>  <Form> (2,051)
dihydrochloride

>  <CAS> (2,051)
1502816-23-0(free base)

>  <URL> (2,051)
http://www.selleckchem.com/products/ms049.html

$$$$
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>  <Name> (2,052)
CeMMEC1 HCl

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
DNA/RNA Synthesis

>  <Form> (2,052)
hydrochloride

>  <CAS> (2,052)
440662-09-9(free base)

>  <URL> (2,052)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/12251915142D

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>  <Formula> (2,053)
C21H20N2O3S

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>  <Name> (2,053)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (2,053)
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>  <Target> (2,053)
ROCK

>  <Form> (2,053)
Free Base

>  <CAS> (2,053)
557782-81-7

>  <URL> (2,053)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

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csChFnd80/12251915142D

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CaMK

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>  <CAS> (2,054)
52029-86-4

>  <URL> (2,054)
http://www.selleckchem.com/products/sto-609.html

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BACE

>  <Form> (2,055)
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>  <CAS> (2,055)
1383982-64-6

>  <URL> (2,055)
http://www.selleckchem.com/products/azd3293-ly3314814.html

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M  END
>  <Mol_ID> (2,056)
2057

>  <Formula> (2,056)
C24H34F6O3

>  <MolWeight> (2,056)
484.5153792

>  <Cat> (2,056)
S7940

>  <Name> (2,056)
NSC12

>  <Synonyms> (2,056)
NSC 172285

>  <Target> (2,056)
FGFR

>  <Form> (2,056)
Free Base

>  <CAS> (2,056)
102586-30-1

>  <URL> (2,056)
http://www.selleckchem.com/products/nsc12.html

$$$$
THZ1.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,057)
2058

>  <Formula> (2,057)
C31H30Cl3N7O2

>  <MolWeight> (2,057)
638.9746

>  <Cat> (2,057)
S7549

>  <Name> (2,057)
THZ1 2HCl

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
CDK

>  <Form> (2,057)
dihydrochloride

>  <CAS> (2,057)
1604810-83-4(free base)

>  <URL> (2,057)
http://www.selleckchem.com/products/thz1.html

$$$$
UNC0638.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,058)
2059

>  <Formula> (2,058)
C30H47N5O2

>  <MolWeight> (2,058)
509.72648

>  <Cat> (2,058)
S8071

>  <Name> (2,058)
UNC0638

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
Histone Methyltransferase

>  <Form> (2,058)
Free Base

>  <CAS> (2,058)
1255580-76-7

>  <URL> (2,058)
http://www.selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
csChFnd80/12251915142D

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PI3K

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1254036-71-9

>  <URL> (2,059)
http://www.selleckchem.com/products/gsk2269557.html

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Monastrol.cdx
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Kinesin

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Free Base

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329689-23-8

>  <URL> (2,060)
http://www.selleckchem.com/products/monastrol.html

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LY3039478.cdx
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LY3039478

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N/A

>  <Target> (2,061)
Gamma-secretase

>  <Form> (2,061)
Free Base

>  <CAS> (2,061)
1421438-81-4

>  <URL> (2,061)
http://www.selleckchem.com/products/ly3039478.html

$$$$
EPZ020411.cdx
csChFnd80/12251915142D

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EPZ020411 2HCl

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N/A

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Histone Methyltransferase

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dihydrochloride

>  <CAS> (2,062)
1700663-41-7(free base)

>  <URL> (2,062)
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$$$$
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TRPV

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Free Base

>  <CAS> (2,063)
138977-28-3

>  <URL> (2,063)
http://www.selleckchem.com/products/capsazepine.html

$$$$
S49076.cdx
csChFnd80/12251915142D

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1265965-22-7

>  <URL> (2,064)
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Osilodrostat

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Hydroxylase

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Free Base

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928134-65-0

>  <URL> (2,065)
http://www.selleckchem.com/products/lci699.html

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2067

>  <Formula> (2,066)
C20H19FN4O2S

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GSK583

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NF-¦ÊB

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Free Base

>  <CAS> (2,066)
1346547-00-9

>  <URL> (2,066)
http://www.selleckchem.com/products/gsk583.html

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TAK-063

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Balipodect

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PDE

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Free Base

>  <CAS> (2,067)
1238697-26-1

>  <URL> (2,067)
http://www.selleckchem.com/products/tak-063.html

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1400W.cdx
csChFnd80/12251915142D

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1400W 2HCl

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N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,068)
Others

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dihydrochloride

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214358-33-5

>  <URL> (2,068)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/12251915142D

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    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,069)
2070

>  <Formula> (2,069)
C27H25ClN6

>  <MolWeight> (2,069)
468.9806

>  <Cat> (2,069)
S8339

>  <Name> (2,069)
Miransertib (ARQ 092)HCl

>  <Synonyms> (2,069)
Miransertib

>  <Target> (2,069)
Akt

>  <Form> (2,069)
hydrochloride

>  <CAS> (2,069)
1313883-00-9

>  <URL> (2,069)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/12251915142D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,070)
2071

>  <Formula> (2,070)
C21H25N7O

>  <MolWeight> (2,070)
391.4695

>  <Cat> (2,070)
S8456

>  <Name> (2,070)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (2,070)
N/A

>  <Target> (2,070)
PI3K

>  <Form> (2,070)
Free Base

>  <CAS> (2,070)
1383716-46-8

>  <URL> (2,070)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,071)
2072

>  <Formula> (2,071)
C13H12N6O2

>  <MolWeight> (2,071)
284.27338

>  <Cat> (2,071)
S8402

>  <Name> (2,071)
KRIBB11

>  <Synonyms> (2,071)
N/A

>  <Target> (2,071)
HSP (e.g. HSP90)

>  <Form> (2,071)
Free Base

>  <CAS> (2,071)
342639-96-7

>  <URL> (2,071)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,072)
2073

>  <Formula> (2,072)
C29H27F5N2O6S

>  <MolWeight> (2,072)
626.591496

>  <Cat> (2,072)
S7769

>  <Name> (2,072)
BP-1-102

>  <Synonyms> (2,072)
N/A

>  <Target> (2,072)
STAT

>  <Form> (2,072)
Free Base

>  <CAS> (2,072)
1334493-07-0

>  <URL> (2,072)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 14 18  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,073)
2074

>  <Formula> (2,073)
C21H21ClN2O2S

>  <MolWeight> (2,073)
400.92164

>  <Cat> (2,073)
S7652

>  <Name> (2,073)
OTS514 hydrochloride

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
TOPK

>  <Form> (2,073)
hydrochloride

>  <CAS> (2,073)
1338540-63-8(free base)

>  <URL> (2,073)
http://www.selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,074)
2075

>  <Formula> (2,074)
C19H19ClN6O

>  <MolWeight> (2,074)
382.84676

>  <Cat> (2,074)
S7740

>  <Name> (2,074)
SAR-020106

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
Chk

>  <Form> (2,074)
Free Base

>  <CAS> (2,074)
1184843-57-9

>  <URL> (2,074)
http://www.selleckchem.com/products/sar-020106.html

$$$$
Importazole.cdx
csChFnd80/12251915142D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 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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 11 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
2076

>  <Formula> (2,075)
C20H22N4

>  <MolWeight> (2,075)
318.41548

>  <Cat> (2,075)
S8446

>  <Name> (2,075)
Importazole

>  <Synonyms> (2,075)
N/A

>  <Target> (2,075)
Others

>  <Form> (2,075)
Free Base

>  <CAS> (2,075)
662163-81-7

>  <URL> (2,075)
http://www.selleckchem.com/products/importazole.html

$$$$
MI-463.cdx
csChFnd80/12251915142D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,076)
2077

>  <Formula> (2,076)
C24H23F3N6S

>  <MolWeight> (2,076)
484.5398296

>  <Cat> (2,076)
S7816

>  <Name> (2,076)
MI-463

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Histone Methyltransferase

>  <Form> (2,076)
Free Base

>  <CAS> (2,076)
1628317-18-9

>  <URL> (2,076)
http://www.selleckchem.com/products/mi-463.html

$$$$
RRx-001.cdx
csChFnd80/12251915142D

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>  <Formula> (2,077)
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>  <Name> (2,077)
RRx-001

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
Dehydrogenase

>  <Form> (2,077)
Free Base

>  <CAS> (2,077)
925206-65-1

>  <URL> (2,077)
http://www.selleckchem.com/products/rrx-001.html

$$$$
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C19H16N2O3

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320.34194

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>  <Name> (2,078)
PNU-74654

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
Wnt/beta-catenin

>  <Form> (2,078)
Free Base

>  <CAS> (2,078)
113906-27-7

>  <URL> (2,078)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,079)
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>  <Formula> (2,079)
C17H20N6O2

>  <MolWeight> (2,079)
340.3797

>  <Cat> (2,079)
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>  <Name> (2,079)
eFT-508 (eFT508)

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
MNK

>  <Form> (2,079)
Free Base

>  <CAS> (2,079)
1849590-01-7

>  <URL> (2,079)
http://www.selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,080)
2081

>  <Formula> (2,080)
C14H17Cl2N5O4S

>  <MolWeight> (2,080)
422.28688

>  <Cat> (2,080)
S8457

>  <Name> (2,080)
UK-371804 HCl

>  <Synonyms> (2,080)
UK-371804 HCl

>  <Target> (2,080)
Serine Protease

>  <Form> (2,080)
hydrochloride

>  <CAS> (2,080)
256476-36-5

>  <URL> (2,080)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/12251915142D

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C29H28F5N3O5S

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SH5-07 (SH-5-07)

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
STAT

>  <Form> (2,081)
Free Base

>  <CAS> (2,081)
1456632-41-9

>  <URL> (2,081)
http://www.selleckchem.com/products/sh5-07.html

$$$$
S7743-CCT196969.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,082)
2083

>  <Formula> (2,082)
C27H24FN7O3

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>  <Name> (2,082)
CCT196969

>  <Synonyms> (2,082)
N/A

>  <Target> (2,082)
Raf

>  <Form> (2,082)
Free Base

>  <CAS> (2,082)
1163719-56-9

>  <URL> (2,082)
http://www.selleckchem.com/products/cct196969.html

$$$$
AMD3465.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,083)
2084

>  <Formula> (2,083)
C24H44Br6N6

>  <MolWeight> (2,083)
896.07036

>  <Cat> (2,083)
S2879

>  <Name> (2,083)
AMD3465 hexahydrobromide

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
CXCR

>  <Form> (2,083)
HBr

>  <CAS> (2,083)
185991-07-5, 185991-24-6 (free base)

>  <URL> (2,083)
http://www.selleckchem.com/products/amd3465.html

$$$$
LY2857785.cdx
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>  <Formula> (2,084)
C26H36N6O

>  <MolWeight> (2,084)
448.60364

>  <Cat> (2,084)
S7511

>  <Name> (2,084)
LY2857785

>  <Synonyms> (2,084)
N/A

>  <Target> (2,084)
CDK

>  <Form> (2,084)
Free Base

>  <CAS> (2,084)
1619903-54-6

>  <URL> (2,084)
http://www.selleckchem.com/products/ly2857785.html

$$$$
BH3I-1.cdx
csChFnd80/12251915142D

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2086

>  <Formula> (2,085)
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>  <MolWeight> (2,085)
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>  <Cat> (2,085)
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>  <Name> (2,085)
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>  <Synonyms> (2,085)
N/A

>  <Target> (2,085)
Bcl-2

>  <Form> (2,085)
Free Base

>  <CAS> (2,085)
300817-68-9

>  <URL> (2,085)
http://www.selleckchem.com/products/bh3i-1.html

$$$$
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EGFR

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1448232-80-1

>  <URL> (2,089)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
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LDC4297 (LDC044297)

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CDK

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Free Base

>  <CAS> (2,090)
1453834-21-3

>  <URL> (2,090)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/12251915142D

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ONO-4059 (GS-4059) hydrochloride

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N/A

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BTK

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hydrochloride

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1439901-97-9

>  <URL> (2,091)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/12251915142D

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1105698-15-4

>  <URL> (2,092)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/12251915142D

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125314-13-8

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HIF

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170632-47-0

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N/A

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Epigenetic Reader Domain

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1445993-26-9

>  <URL> (2,095)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

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1316215-12-9

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155558-32-0 (HCl salt)

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PARP

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1140964-99-3

>  <URL> (2,098)
http://www.selleckchem.com/products/e7449.html

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1532533-67-7

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>  <Mol_ID> (2,101)
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>  <Formula> (2,101)
C26H31ClN6O2

>  <MolWeight> (2,101)
495.01634

>  <Cat> (2,101)
S7824

>  <Name> (2,101)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (2,101)
N/A

>  <Target> (2,101)
EGFR

>  <Form> (2,101)
Free Base

>  <CAS> (2,101)
1508250-71-2

>  <URL> (2,101)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,102)
2103

>  <Formula> (2,102)
C22H17N3O

>  <MolWeight> (2,102)
339.38988

>  <Cat> (2,102)
S8434

>  <Name> (2,102)
B02

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
DNA/RNA Synthesis

>  <Form> (2,102)
Free Base

>  <CAS> (2,102)
1290541-46-6

>  <URL> (2,102)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,103)
2104

>  <Formula> (2,103)
C23H26Cl2N2O2S

>  <MolWeight> (2,103)
465.43574

>  <Cat> (2,103)
S7648

>  <Name> (2,103)
OTS964

>  <Synonyms> (2,103)
N/A

>  <Target> (2,103)
Others

>  <Form> (2,103)
dihydrochloride

>  <CAS> (2,103)
1338545-07-5(HCl salt)

>  <URL> (2,103)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,104)
2105

>  <Formula> (2,104)
C21H24ClF3N6O2

>  <MolWeight> (2,104)
484.9024696

>  <Cat> (2,104)
S8490

>  <Name> (2,104)
Tanzisertib(CC-930)

>  <Synonyms> (2,104)
JNK-930|JNKI-1

>  <Target> (2,104)
JNK

>  <Form> (2,104)
hydrochloride

>  <CAS> (2,104)
899805-25-5 (free base)

>  <URL> (2,104)
http://www.selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/12251915142D

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FGFR

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192705-79-6

>  <URL> (2,105)
http://www.selleckchem.com/products/pd-166866.html

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10074-G5.cdx
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c-Myc

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>  <CAS> (2,106)
413611-93-5

>  <URL> (2,106)
http://www.selleckchem.com/products/10074-g5.html

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FGFR

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1707289-21-1

>  <URL> (2,107)
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>  <CAS> (2,108)
664969-54-4

>  <URL> (2,108)
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1262417-51-5

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M  END
>  <Mol_ID> (2,114)
2115

>  <Formula> (2,114)
C18H26Cl2N6O

>  <MolWeight> (2,114)
413.34464

>  <Cat> (2,114)
S7738

>  <Name> (2,114)
PRT-060318 (PRT318)

>  <Synonyms> (2,114)
PRT318

>  <Target> (2,114)
Syk

>  <Form> (2,114)
hydrochloride salt

>  <CAS> (2,114)
1194961-19-7 (free base)

>  <URL> (2,114)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,115)
2116

>  <Formula> (2,115)
C28H41Cl3N6O2

>  <MolWeight> (2,115)
600.02314

>  <Cat> (2,115)
S8006

>  <Name> (2,115)
BIX 01294

>  <Synonyms> (2,115)
N/A

>  <Target> (2,115)
Histone Methyltransferase

>  <Form> (2,115)
trihydrochloride

>  <CAS> (2,115)
1392399-03-9

>  <URL> (2,115)
http://www.selleckchem.com/products/bix-01294.html

$$$$
CFI-400945.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,116)
2117

>  <Formula> (2,116)
C33H34N4O3

>  <MolWeight> (2,116)
534.64806

>  <Cat> (2,116)
S7552

>  <Name> (2,116)
CFI-400945

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
PLK

>  <Form> (2,116)
Free Base

>  <CAS> (2,116)
1338806-73-7

>  <URL> (2,116)
http://www.selleckchem.com/products/cfi-400945.html

$$$$
BAY-876.cdx
csChFnd80/12251915142D

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GLUT

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1799753-84-6

>  <URL> (2,117)
http://www.selleckchem.com/products/bay-876.html

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Cl-amidine

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Immunology & Inflammation related

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trifluoroacetate

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1043444-18-3

>  <URL> (2,118)
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DNA-PK

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1943733-16-1

>  <URL> (2,119)
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TRPV

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1336960-13-4

>  <URL> (2,120)
http://www.selleckchem.com/products/gsk2193874.html

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>  <Cat> (2,121)
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>  <Name> (2,121)
DAPTA

>  <Synonyms> (2,121)
D-Ala-peptide T-amide, peptide T

>  <Target> (2,121)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (2,121)
free base

>  <CAS> (2,121)
106362-34-9

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

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VLX1570

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N/A

>  <Target> (2,122)
DUB

>  <Form> (2,122)
free base

>  <CAS> (2,122)
1431280-51-1

>  <URL> (2,122)
http://www.selleckchem.com/products/vlx1570.html

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>  <MolWeight> (2,123)
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>  <Cat> (2,123)
S8397

>  <Name> (2,123)
KPT-8602

>  <Synonyms> (2,123)
Eltanexor

>  <Target> (2,123)
XPO1

>  <Form> (2,123)
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>  <CAS> (2,123)
1642300-52-4

>  <URL> (2,123)
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>  <Target> (2,124)
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1629268-00-3

>  <URL> (2,124)
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cIAP, XIAP,  cIAP2

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free base

>  <CAS> (2,125)
1258392-53-8

>  <URL> (2,125)
http://www.selleckchem.com/products/azd5582.html

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CRT0066101.cdx
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>  <CAS> (2,126)
1883545-60-5

>  <URL> (2,126)
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M  END
>  <Mol_ID> (2,127)
2128

>  <Formula> (2,127)
C24H18N2O3S

>  <MolWeight> (2,127)
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>  <Cat> (2,127)
S8427

>  <Name> (2,127)
LTURM34

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
DNA-PK

>  <Form> (2,127)
free base

>  <CAS> (2,127)
1879887-96-3

>  <URL> (2,127)
http://www.selleckchem.com/products/lturm34.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,128)
2129

>  <Formula> (2,128)
C20H30N4O11

>  <MolWeight> (2,128)
502.4724

>  <Cat> (2,128)
S7901

>  <Name> (2,128)
Ac-DEVD-CHO

>  <Synonyms> (2,128)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (2,128)
Caspase

>  <Form> (2,128)
free base

>  <CAS> (2,128)
169332-60-9

>  <URL> (2,128)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,129)
2130

>  <Formula> (2,129)
C17H17F2N5O3S

>  <MolWeight> (2,129)
409.4103864

>  <Cat> (2,129)
S8564

>  <Name> (2,129)
Verubecestat (MK-8931)

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
BACE2 ,BACE1

>  <Form> (2,129)
free base

>  <CAS> (2,129)
1286770-55-5

>  <URL> (2,129)
http://www.selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,130)
2131

>  <Formula> (2,130)
C18H16Cl2N4

>  <MolWeight> (2,130)
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>  <Cat> (2,130)
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>  <Name> (2,130)
S7983
S7983
A-196

>  <Synonyms> (2,130)
N/A

>  <Target> (2,130)
SUV420H1,SUV420H2

>  <Form> (2,130)
free base

>  <CAS> (2,130)
1982372-88-2

>  <URL> (2,130)
http://www.selleckchem.com/products/a-196.html

$$$$
AD80.cdx
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M  END
>  <Mol_ID> (2,131)
2132

>  <Formula> (2,131)
C22H19F4N7O

>  <MolWeight> (2,131)
473.4261728

>  <Cat> (2,131)
S8518

>  <Name> (2,131)
AD80

>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (2,131)
free base

>  <CAS> (2,131)
1384071-99-1

>  <URL> (2,131)
http://www.selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,132)
2133

>  <Formula> (2,132)
C19H24N2O2

>  <MolWeight> (2,132)
312.40606

>  <Cat> (2,132)
S8340

>  <Name> (2,132)
SGC2085

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
CARM1

>  <Form> (2,132)
free base

>  <CAS> (2,132)
1821908-48-8

>  <URL> (2,132)
http://www.selleckchem.com/products/sgc2085.html

$$$$
AUNP-12.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,133)
2134

>  <Formula> (2,133)
C142H226N40O48

>  <MolWeight> (2,133)
3261.55304

>  <Cat> (2,133)
S8549

>  <Name> (2,133)
AUNP-12

>  <Synonyms> (2,133)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (2,133)
PD-1

>  <CAS> (2,133)
1353563-85-5

>  <URL> (2,133)
http://www.selleckchem.com/products/aunp-12.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,139)
2140

>  <Formula> (2,139)
C23H19F3N4O3

>  <MolWeight> (2,139)
456.4171696

>  <Cat> (2,139)
S8502

>  <Name> (2,139)
TMP195

>  <Synonyms> (2,139)
TFMO 2

>  <Target> (2,139)
HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (2,139)
free base

>  <CAS> (2,139)
1314891-22-9

>  <URL> (2,139)
http://www.selleckchem.com/products/tmp195.html

$$$$
MSC2530818.cdx
csChFnd80/12251915142D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,140)
2141

>  <Formula> (2,140)
C18H17ClN4O

>  <MolWeight> (2,140)
340.80678

>  <Cat> (2,140)
S8387

>  <Name> (2,140)
MSC2530818

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
CDK8

>  <Form> (2,140)
free base

>  <CAS> (2,140)
1883423-59-3

>  <URL> (2,140)
http://www.selleckchem.com/products/msc2530818.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,141)
2142

>  <Formula> (2,141)
C33H29F2N5O4S

>  <MolWeight> (2,141)
629.6762664

>  <Cat> (2,141)
S8573

>  <Name> (2,141)
Sitravatinib (MGCD516)

>  <Synonyms> (2,141)
MG-516

>  <Target> (2,141)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (2,141)
free base

>  <CAS> (2,141)
1123837-84-2

>  <URL> (2,141)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,142)
2143

>  <Formula> (2,142)
C22H39ClN2O6S

>  <MolWeight> (2,142)
495.07286

>  <Cat> (2,142)
S8594

>  <Name> (2,142)
Tirofiban Hydrochloride

>  <Synonyms> (2,142)
MK-383 Hydrochloride

>  <Target> (2,142)
GPIIb/IIIa

>  <Form> (2,142)
hydrochloride hydrate

>  <CAS> (2,142)
150915-40-5

>  <URL> (2,142)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
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890405-51-3

>  <URL> (2,143)
http://www.selleckchem.com/products/3bdo.html

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>  <CAS> (2,144)
475205-49-3 

>  <URL> (2,144)
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free base

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no

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1227962-62-0

>  <URL> (2,151)
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262438-43-7

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Autophagy

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1391426-24-6

>  <URL> (2,153)
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1426138-42-2

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1268454-23-4

>  <URL> (2,158)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,159)
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>  <Formula> (2,159)
C10H7NO3

>  <MolWeight> (2,159)
189.16748

>  <Cat> (2,159)
S8612

>  <Name> (2,159)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
MCT

>  <Form> (2,159)
free base

>  <CAS> (2,159)
28166-41-8

>  <URL> (2,159)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,160)
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>  <Formula> (2,160)
C2HCl2NaO2

>  <MolWeight> (2,160)
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>  <Cat> (2,160)
S8615

>  <Name> (2,160)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,160)
bichloroacetic acid, BCA

>  <Target> (2,160)
PDK

>  <Form> (2,160)
sodium salt

>  <CAS> (2,160)
2156-56-1

>  <URL> (2,160)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/12251915142D

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 31  9  1  1  0  0  0
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M  END
>  <Mol_ID> (2,161)
2162

>  <Formula> (2,161)
C33H44FN5O3

>  <MolWeight> (2,161)
577.7325632

>  <Cat> (2,161)
S8511

>  <Name> (2,161)
Belizatinib (TSR-011)

>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
ALK,TRK

>  <Form> (2,161)
free base

>  <CAS> (2,161)
1357920-84-3

>  <URL> (2,161)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,162)
2163

>  <Formula> (2,162)
C15H14Cl3N3O4

>  <MolWeight> (2,162)
406.64836

>  <Cat> (2,162)
S8561

>  <Name> (2,162)
HJC0152

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
STAT3

>  <Form> (2,162)
hydrochloride

>  <CAS> (2,162)
1420290-99-8

>  <URL> (2,162)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,163)
2164

>  <Formula> (2,163)
C14H11ClN6O3

>  <MolWeight> (2,163)
346.72854

>  <Cat> (2,163)
S8596

>  <Name> (2,163)
Autophinib

>  <Synonyms> (2,163)
N/A

>  <Target> (2,163)
autophagy

>  <Form> (2,163)
free base

>  <CAS> (2,163)
1644443-47-9

>  <URL> (2,163)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/12251915142D

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1802929-43-6

>  <URL> (2,165)
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IDH1,IDH2 

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free base

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1644545-52-7

>  <URL> (2,166)
http://www.selleckchem.com/products/ag-881.html

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1254053-43-4

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PHGDH

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1916571-90-8

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csChFnd80/12251915142D

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3-TYP

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3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (2,172)
SIRT3,SIRT1,SIRT2

>  <Form> (2,172)
free base

>  <CAS> (2,172)
120241-79-4

>  <URL> (2,172)
http://www.selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,173)
2174

>  <Formula> (2,173)
C22H21Cl2N3O3

>  <MolWeight> (2,173)
446.32644

>  <Cat> (2,173)
S8494

>  <Name> (2,173)
PF-06726304

>  <Synonyms> (2,173)
PF-6726304

>  <Target> (2,173)
Ezh2 (wild-type),EZH2 Y641N

>  <Form> (2,173)
free base

>  <CAS> (2,173)
1616287-82-1

>  <URL> (2,173)
http://www.selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,174)
2175

>  <Formula> (2,174)
C24H27N3O2

>  <MolWeight> (2,174)
389.49008

>  <Cat> (2,174)
S8420

>  <Name> (2,174)
R-IMPP

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
PCSK9 

>  <Form> (2,174)
free base

>  <CAS> (2,174)
no cas

>  <URL> (2,174)
http://www.selleckchem.com/products/r-impp.html

$$$$
ROC-325.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,175)
2176

>  <Formula> (2,175)
C28H27ClN4OS

>  <MolWeight> (2,175)
503.05818

>  <Cat> (2,175)
S8527

>  <Name> (2,175)
ROC-325

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Autophagy

>  <Form> (2,175)
free base

>  <CAS> (2,175)
1859141-26-6

>  <URL> (2,175)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,176)
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>  <Formula> (2,176)
C20H14ClN3O2

>  <MolWeight> (2,176)
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>  <Cat> (2,176)
S8632

>  <Name> (2,176)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Chk2

>  <Form> (2,176)
free base

>  <CAS> (2,176)
516480-79-8

>  <URL> (2,176)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,177)
2178

>  <Formula> (2,177)
C22H27N7O2S

>  <MolWeight> (2,177)
453.56048

>  <Cat> (2,177)
S8534

>  <Name> (2,177)
LY3214996

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
ERK1,ERK2

>  <Form> (2,177)
free base

>  <CAS> (2,177)
1951483-29-6

>  <URL> (2,177)
http://www.selleckchem.com/products/ly3214996.html

$$$$
CP2.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,178)
2179

>  <Formula> (2,178)
C92H120N24O26S

>  <MolWeight> (2,178)
2010.1474

>  <Cat> (2,178)
S8601

>  <Name> (2,178)
CP2

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
KDM4C,KDM4A

>  <Form> (2,178)
free base

>  <CAS> (2,178)
No

>  <URL> (2,178)
http://www.selleckchem.com/products/cp2.html

$$$$
CPI-444.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,179)
2180

>  <Formula> (2,179)
C16H12FN5O

>  <MolWeight> (2,179)
309.2977832

>  <Cat> (2,179)
S8575

>  <Name> (2,179)
A2AR antagonist 1

>  <Synonyms> (2,179)
N/A

>  <Target> (2,179)
A2AR,A1R

>  <Form> (2,179)
free base

>  <CAS> (2,179)
443103-97-7

>  <URL> (2,179)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/12251915142D

  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
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A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (2,180)
2181

>  <Formula> (2,180)
C2H6N2RS

>  <MolWeight> (2,180)
90.14744

>  <Cat> (2,180)
S3631

>  <Name> (2,180)
(S)-Methylisothiourea sulfate

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
iNOS

>  <Form> (2,180)
sulfate

>  <CAS> (2,180)
867-44-7

>  <URL> (2,180)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,181)
2182

>  <Formula> (2,181)
C20H18N4O2S2

>  <MolWeight> (2,181)
410.51252

>  <Cat> (2,181)
S8588

>  <Name> (2,181)
ACSS2 inhibitor

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
ACSS2

>  <Form> (2,181)
free base

>  <CAS> (2,181)
508186-14-9

>  <URL> (2,181)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/12251915142D

 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
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    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  4  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
2183

>  <Formula> (2,182)
C3H17Na2O11P

>  <MolWeight> (2,182)
306.113781

>  <Cat> (2,182)
S3620

>  <Name> (2,182)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
phosphotase

>  <Form> (2,182)
sodium salt hydrate

>  <CAS> (2,182)
13408-09-8

>  <URL> (2,182)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
CCG-203971.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,183)
2184

>  <Formula> (2,183)
C23H21ClN2O3

>  <MolWeight> (2,183)
408.87744

>  <Cat> (2,183)
S8469

>  <Name> (2,183)
CCG-203971

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
SRE.L

>  <Form> (2,183)
free base

>  <CAS> (2,183)
1443437-74-8

>  <URL> (2,183)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/12251915142D

 19 19  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
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M  END
>  <Mol_ID> (2,184)
2185

>  <Formula> (2,184)
C14H21NO3S

>  <MolWeight> (2,184)
283.38644

>  <Cat> (2,184)
S8640

>  <Name> (2,184)
Reparixin (Repertaxin)

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
CXCR1,CXCR2,CXCL8

>  <Form> (2,184)
free base

>  <CAS> (2,184)
266359-83-5

>  <URL> (2,184)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/12251915142D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
2186

>  <Formula> (2,185)
C18H19NO2S2

>  <MolWeight> (2,185)
345.47896

>  <Cat> (2,185)
S8616

>  <Name> (2,185)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
PKM2

>  <Form> (2,185)
free base

>  <CAS> (2,185)
94164-88-2

>  <URL> (2,185)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
S3667 Imipenem.cdx
csChFnd80/12251915142D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  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> (2,186)
2187

>  <Formula> (2,186)
C12H19N3O5S

>  <MolWeight> (2,186)
317.36136

>  <Cat> (2,186)
S3667

>  <Name> (2,186)
Imipenem

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
AmpC ¦Â-lactamase

>  <Form> (2,186)
hydrate

>  <CAS> (2,186)
74431-23-5

>  <URL> (2,186)
http://www.selleckchem.com/products/imipenem.html

$$$$
MKC-3946.cdx
csChFnd80/12251915142D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,187)
2188

>  <Formula> (2,187)
C21H20N2O3S

>  <MolWeight> (2,187)
380.4601

>  <Cat> (2,187)
S8286

>  <Name> (2,187)
MKC-3946

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
IRE1¦Á endoribonuclease

>  <Form> (2,187)
free base

>  <CAS> (2,187)
1093119-54-0

>  <URL> (2,187)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/12251915142D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,188)
2189

>  <Formula> (2,188)
C19H23Cl2N5O2

>  <MolWeight> (2,188)
424.32422

>  <Cat> (2,188)
S3662

>  <Name> (2,188)
Pirenzepine dihydrochloride

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
AChR

>  <Form> (2,188)
dihydrochloride

>  <CAS> (2,188)
29868-97-1

>  <URL> (2,188)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/12251915142D

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 39 40  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> (2,189)
2190

>  <Formula> (2,189)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (2,189)
864.2865126

>  <Cat> (2,189)
S3737

>  <Name> (2,189)
Cangrelor Tetrasodium

>  <Synonyms> (2,189)
AR-C69931MX

>  <Target> (2,189)
P2Y12 receptor

>  <Form> (2,189)
tetrasodium salt

>  <CAS> (2,189)
163706-36-3

>  <URL> (2,189)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/12251915142D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.5408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4626    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> (2,190)
2191

>  <Formula> (2,190)
C28H37N3O3

>  <MolWeight> (2,190)
463.61168

>  <Cat> (2,190)
S3721

>  <Name> (2,190)
Bilastine

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
H1 receptor

>  <Form> (2,190)
free base

>  <CAS> (2,190)
202189-78-4

>  <URL> (2,190)
http://www.selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/12251915142D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    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
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 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
2192

>  <Formula> (2,191)
C12H8ClI

>  <MolWeight> (2,191)
314.54939

>  <Cat> (2,191)
S8639

>  <Name> (2,191)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,191)
N/A

>  <Target> (2,191)
NADPH oxidase

>  <Form> (2,191)
chloride

>  <CAS> (2,191)
4673-26-1

>  <URL> (2,191)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
GNF-6231.cdx
csChFnd80/12251915142D

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Natural heparin pentasaccharide Sodium

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decasodium salt

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JAK3

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M  END
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S8657

>  <Name> (2,198)
PF-06840003

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EOS200271

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IDO-1

>  <Form> (2,198)
free base

>  <CAS> (2,198)
198474-05-4

>  <URL> (2,198)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
GSK3326595 (EPZ015938).cdx
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C24H32N6O3

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>  <Cat> (2,199)
S8664

>  <Name> (2,199)
GSK3326595 (EPZ015938)

>  <Synonyms> (2,199)
N/A

>  <Target> (2,199)
PRMT5

>  <Form> (2,199)
free base

>  <CAS> (2,199)
1616392-22-3

>  <URL> (2,199)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
csChFnd80/12251915142D

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2201

>  <Formula> (2,200)
C30H50O

>  <MolWeight> (2,200)
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>  <Cat> (2,200)
S3614

>  <Name> (2,200)
Lupeol

>  <Synonyms> (2,200)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (2,200)
Others

>  <Form> (2,200)
free base

>  <CAS> (2,200)
545-47-1

>  <URL> (2,200)
http://www.selleckchem.com/products/lupeol.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/12251915142D

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2202

>  <Formula> (2,201)
C10H11N5O4

>  <MolWeight> (2,201)
265.22544

>  <Cat> (2,201)
S8608

>  <Name> (2,201)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
AdoHcy hydrolase

>  <Form> (2,201)
free base

>  <CAS> (2,201)
34240-05-6

>  <URL> (2,201)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
csChFnd80/12251915142D

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>  <Formula> (2,202)
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>  <MolWeight> (2,202)
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>  <Cat> (2,202)
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>  <Name> (2,202)
iCRT3

>  <Synonyms> (2,202)
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>  <Target> (2,202)
Wnt/¦Â-catenin

>  <Form> (2,202)
free base

>  <CAS> (2,202)
901751-47-1

>  <URL> (2,202)
http://www.selleckchem.com/products/icrt3.html

$$$$
C188-9.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,203)
2204

>  <Formula> (2,203)
C27H21NO5S

>  <MolWeight> (2,203)
471.52434

>  <Cat> (2,203)
S8605

>  <Name> (2,203)
C188-9

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
STAT3

>  <Form> (2,203)
free base

>  <CAS> (2,203)
432001-19-9

>  <URL> (2,203)
http://www.selleckchem.com/products/c188-9.html

$$$$
3PO.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,204)
2205

>  <Formula> (2,204)
C13H10N2O

>  <MolWeight> (2,204)
210.2313

>  <Cat> (2,204)
S7639

>  <Name> (2,204)
3PO

>  <Synonyms> (2,204)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (2,204)
PFKFB3

>  <Form> (2,204)
free base

>  <CAS> (2,204)
18550-98-6

>  <URL> (2,204)
http://www.selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,205)
2206

>  <Formula> (2,205)
C4H6N2

>  <MolWeight> (2,205)
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>  <Cat> (2,205)
S5146

>  <Name> (2,205)
3-Methylpyrazole

>  <Synonyms> (2,205)
3-MP

>  <Target> (2,205)
Others

>  <Form> (2,205)
free base

>  <CAS> (2,205)
1453-58-3

>  <URL> (2,205)
http://www.selleckchem.com/products/3-methylpyrazole.html

$$$$
BAY 1895344.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,206)
2207

>  <Formula> (2,206)
C20H22ClN7O

>  <MolWeight> (2,206)
411.88798

>  <Cat> (2,206)
S8666

>  <Name> (2,206)
BAY 1895344

>  <Synonyms> (2,206)
N/A

>  <Target> (2,206)
ATR

>  <Form> (2,206)
hydrochloride

>  <CAS> (2,206)
1876467-74-1(free base)

>  <URL> (2,206)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,207)
2208

>  <Formula> (2,207)
C21H25ClN2O2

>  <MolWeight> (2,207)
372.8884

>  <Cat> (2,207)
S8483

>  <Name> (2,207)
CBL0137(CBL-0137)

>  <Synonyms> (2,207)
CBLC137, Curaxin 137

>  <Target> (2,207)
FACT,p53,NF-¦ÊB 

>  <Form> (2,207)
hydrochloride

>  <CAS> (2,207)
1197397-89-9

>  <URL> (2,207)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,208)
2209

>  <Formula> (2,208)
C8H16O2

>  <MolWeight> (2,208)
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>  <Cat> (2,208)
S3944

>  <Name> (2,208)
Valproic acid

>  <Synonyms> (2,208)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (2,208)
HDAC1

>  <Form> (2,208)
free base

>  <CAS> (2,208)
99-66-1

>  <URL> (2,208)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,209)
2210

>  <Formula> (2,209)
C6H15ClN2O2

>  <MolWeight> (2,209)
182.6485

>  <Cat> (2,209)
S3953

>  <Name> (2,209)
L-Lysine hydrochloride

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
hydrochloride

>  <CAS> (2,209)
657-27-2

>  <URL> (2,209)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5119 Olivetol.cdx
csChFnd80/12251915142D

 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> (2,210)
2211

>  <Formula> (2,210)
C11H16O2

>  <MolWeight> (2,210)
180.24354

>  <Cat> (2,210)
S5119

>  <Name> (2,210)
Olivetol

>  <Synonyms> (2,210)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (2,210)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (2,210)
free base

>  <CAS> (2,210)
500-66-3

>  <URL> (2,210)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/12251915142D

 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> (2,211)
2212

>  <Formula> (2,211)
C10H18O

>  <MolWeight> (2,211)
154.24932

>  <Cat> (2,211)
S3761

>  <Name> (2,211)
Eucalyptol

>  <Synonyms> (2,211)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (2,211)
Others

>  <Form> (2,211)
free base

>  <CAS> (2,211)
470-82-6

>  <URL> (2,211)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/12251915142D

 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
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9916    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.8533    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  1  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  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
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  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
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 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> (2,212)
2213

>  <Formula> (2,212)
C21H25ClN2O2

>  <MolWeight> (2,212)
372.8884

>  <Cat> (2,212)
S5101

>  <Name> (2,212)
Tabersonine hydrochloride

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
A¦Â(1-42) aggregation

>  <Form> (2,212)
hydrochloride

>  <CAS> (2,212)
29479-00-3

>  <URL> (2,212)
http://www.selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/12251915142D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
2214

>  <Formula> (2,213)
C10H14O

>  <MolWeight> (2,213)
150.21756

>  <Cat> (2,213)
S3788

>  <Name> (2,213)
Carvacrol

>  <Synonyms> (2,213)
cymophenol

>  <Target> (2,213)
Others

>  <Form> (2,213)
free base

>  <CAS> (2,213)
499-75-2

>  <URL> (2,213)
http://www.selleckchem.com/products/carvacrol.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/12251915142D

 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> (2,214)
2215

>  <Formula> (2,214)
C17H15N9

>  <MolWeight> (2,214)
345.3613

>  <Cat> (2,214)
S7674

>  <Name> (2,214)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (2,214)
Volitinib

>  <Target> (2,214)
MET

>  <Form> (2,214)
free base

>  <CAS> (2,214)
1313725-88-0

>  <URL> (2,214)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/12251915142D

 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
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C18H24O

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>  <Cat> (2,215)
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>  <Name> (2,215)
Bakuchiol

>  <Synonyms> (2,215)
(S)-(+)-Bakuchiol

>  <Target> (2,215)
Immunology & Inflammation related

>  <Form> (2,215)
free base

>  <CAS> (2,215)
10309-37-2

>  <URL> (2,215)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
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WT161

>  <Synonyms> (2,216)
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>  <Target> (2,216)
HDAC1,2,6

>  <Form> (2,216)
free base

>  <CAS> (2,216)
1206731-57-8

>  <URL> (2,216)
http://www.selleckchem.com/products/wt161.html

$$$$
OSS_128167.cdx
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>  <Formula> (2,217)
C19H14N2O6

>  <MolWeight> (2,217)
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>  <Name> (2,217)
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>  <Synonyms> (2,217)
SIRT6-IN-1

>  <Target> (2,217)
SIRT6,SIRT1,SIRT2

>  <Form> (2,217)
free base

>  <CAS> (2,217)
887686-02-4

>  <URL> (2,217)
http://www.selleckchem.com/products/oss-128167.html

$$$$
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>  <Formula> (2,218)
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FGFR4

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free base

>  <CAS> (2,218)
1702259-66-2

>  <URL> (2,218)
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$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
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M  END
>  <Mol_ID> (2,219)
2220

>  <Formula> (2,219)
C14H8O4

>  <MolWeight> (2,219)
240.21092

>  <Cat> (2,219)
S5169

>  <Name> (2,219)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,219)
Anthraflavic acid, Anthraflavin

>  <Target> (2,219)
Others

>  <Form> (2,219)
free base

>  <CAS> (2,219)
84-60-6

>  <URL> (2,219)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,220)
2221

>  <Formula> (2,220)
C18H18N4O2

>  <MolWeight> (2,220)
322.36112

>  <Cat> (2,220)
S8663

>  <Name> (2,220)
Takinib

>  <Synonyms> (2,220)
EDHS-206

>  <Target> (2,220)
TAK1,IRAK4,IRAK1

>  <Form> (2,220)
free base

>  <CAS> (2,220)
1111556-37-6

>  <URL> (2,220)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,221)
2222

>  <Formula> (2,221)
C23H27N3O5S2

>  <MolWeight> (2,221)
489.60758

>  <Cat> (2,221)
S8661

>  <Name> (2,221)
CA3

>  <Synonyms> (2,221)
N/A

>  <Target> (2,221)
YAP/TEAD interaction

>  <Form> (2,221)
free base

>  <CAS> (2,221)
300802-28-2

>  <URL> (2,221)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,222)
2223

>  <Formula> (2,222)
C19H12F5N5

>  <MolWeight> (2,222)
405.324096

>  <Cat> (2,222)
S8662

>  <Name> (2,222)
PTC-028

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
BMI-1

>  <Form> (2,222)
free base

>  <CAS> (2,222)
1782970-28-8

>  <URL> (2,222)
http://www.selleckchem.com/products/ptc-028.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/12251915142D

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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
2224

>  <Formula> (2,223)
C29H35N7O

>  <MolWeight> (2,223)
497.6345

>  <Cat> (2,223)
S8557

>  <Name> (2,223)
IDO inhibitor 1

>  <Synonyms> (2,223)
N/A

>  <Target> (2,223)
IDO

>  <Form> (2,223)
free base

>  <CAS> (2,223)
1668565-74-9

>  <URL> (2,223)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
LLY-283.cdx
csChFnd80/12251915142D

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  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
2225

>  <Formula> (2,224)
C17H18N4O4

>  <MolWeight> (2,224)
342.34922

>  <Cat> (2,224)
S8479

>  <Name> (2,224)
LLY-283

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
PRMT5

>  <Form> (2,224)
free base

>  <CAS> (2,224)
2040291-27-6

>  <URL> (2,224)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,225)
2226

>  <Formula> (2,225)
C25H25N7O2

>  <MolWeight> (2,225)
455.5117

>  <Cat> (2,225)
S7335

>  <Name> (2,225)
IPI-3063

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
p110¦Ä

>  <Form> (2,225)
free base

>  <CAS> (2,225)
1425043-73-7

>  <URL> (2,225)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5171 Atrazine.cdx
csChFnd80/12251915142D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (2,226)
2227

>  <Formula> (2,226)
C8H14ClN5

>  <MolWeight> (2,226)
215.68326

>  <Cat> (2,226)
S5171

>  <Name> (2,226)
Atrazine

>  <Synonyms> (2,226)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (2,226)
Others

>  <Form> (2,226)
free base

>  <CAS> (2,226)
1912-24-9

>  <URL> (2,226)
http://www.selleckchem.com/products/atrazine.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/12251915142D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    4.8479    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> (2,227)
2228

>  <Formula> (2,227)
C6H6O4

>  <MolWeight> (2,227)
142.10944

>  <Cat> (2,227)
S5174

>  <Name> (2,227)
Kojic acid

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
Tyrosinase

>  <Form> (2,227)
free base

>  <CAS> (2,227)
501-30-4

>  <URL> (2,227)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,228)
2229

>  <Formula> (2,228)
C22H20N2O4

>  <MolWeight> (2,228)
376.4052

>  <Cat> (2,228)
S5111

>  <Name> (2,228)
7-Ethylcamptothecin

>  <Synonyms> (2,228)
N/A

>  <Target> (2,228)
Others

>  <Form> (2,228)
free base

>  <CAS> (2,228)
78287-27-1

>  <URL> (2,228)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
PF-06651600.cdx
csChFnd80/12251915142D

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    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
    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 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
    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> (2,229)
2230

>  <Formula> (2,229)
C15H19N5O

>  <MolWeight> (2,229)
285.34426

>  <Cat> (2,229)
S8538

>  <Name> (2,229)
PF-06651600

>  <Synonyms> (2,229)
N/A

>  <Target> (2,229)
JAK3 

>  <Form> (2,229)
free base

>  <CAS> (2,229)
1792180-81-4

>  <URL> (2,229)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/12251915142D

 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> (2,230)
2231

>  <Formula> (2,230)
C10H12O5

>  <MolWeight> (2,230)
212.19928

>  <Cat> (2,230)
S5113

>  <Name> (2,230)
Propyl gallate

>  <Synonyms> (2,230)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,230)
Others

>  <Form> (2,230)
free base

>  <CAS> (2,230)
121-79-9

>  <URL> (2,230)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/12251915142D

 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> (2,231)
2232

>  <Formula> (2,231)
C8H8O4

>  <MolWeight> (2,231)
168.14672

>  <Cat> (2,231)
S5162

>  <Name> (2,231)
Isovanillic acid

>  <Synonyms> (2,231)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (2,231)
Others

>  <Form> (2,231)
free base

>  <CAS> (2,231)
645-08-9

>  <URL> (2,231)
http://www.selleckchem.com/products/isovanillic-acid.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/12251915142D

 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> (2,232)
2233

>  <Formula> (2,232)
C20H30O2

>  <MolWeight> (2,232)
302.451

>  <Cat> (2,232)
S5122

>  <Name> (2,232)
Abietic Acid

>  <Synonyms> (2,232)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,232)
PPAR¦Ã,5-lipoxygenase

>  <Form> (2,232)
free base

>  <CAS> (2,232)
514-10-3

>  <URL> (2,232)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
GO-203.cdx
csChFnd80/12251915142D

167165  0  0  0  0  0  0  0  0999 V2000
   30.5501   15.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.3514   15.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   14.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9266   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5018   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0735   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6487   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5523   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1275   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   11.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7027   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2744   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    9.6918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2884    9.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    6.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636    7.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    7.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    5.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    4.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    9.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   15.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   17.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5457   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   10.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380    9.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    8.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    6.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1345    6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1345    4.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700    6.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7752   12.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   10.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5962    9.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   10.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5962    7.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6487   16.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   16.4346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   10.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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5465-86-1

>  <URL> (2,234)
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>  <Formula> (2,235)
C22H24N2O8

>  <MolWeight> (2,235)
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>  <Cat> (2,235)
S5159

>  <Name> (2,235)
Doxycycline

>  <Synonyms> (2,235)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (2,235)
Antifection

>  <Form> (2,235)
free base

>  <CAS> (2,235)
564-25-0

>  <URL> (2,235)
http://www.selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/12251915142D

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C29H44F2N6O2

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UNC0642

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N/A

>  <Target> (2,236)
G9a,GLP

>  <Form> (2,236)
free base

>  <CAS> (2,236)
1481677-78-4

>  <URL> (2,236)
http://www.selleckchem.com/products/unc0642.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,237)
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>  <Formula> (2,237)
C25H39NO3

>  <MolWeight> (2,237)
401.58206

>  <Cat> (2,237)
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>  <Name> (2,237)
Cetilistat

>  <Synonyms> (2,237)
ATL962

>  <Target> (2,237)
pancreatic lipase

>  <Form> (2,237)
free base

>  <CAS> (2,237)
282526-98-1

>  <URL> (2,237)
http://www.selleckchem.com/products/cetilistat.html

$$$$
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 20 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 30  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 31 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,238)
2239

>  <Formula> (2,238)
C30H38N8O2

>  <MolWeight> (2,238)
542.67512

>  <Cat> (2,238)
S8607

>  <Name> (2,238)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,238)
N/A

>  <Target> (2,238)
EZH1,EZH2

>  <Form> (2,238)
free base

>  <CAS> (2,238)
1913252-04-6

>  <URL> (2,238)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/12251915142D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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    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> (2,239)
2240

>  <Formula> (2,239)
C27H33NO10S

>  <MolWeight> (2,239)
563.61662

>  <Cat> (2,239)
S5049

>  <Name> (2,239)
Thiocolchicoside

>  <Synonyms> (2,239)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,239)
GABA Receptor

>  <CAS> (2,239)
602-41-5

>  <URL> (2,239)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/12251915142D

 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> (2,240)
2241

>  <Formula> (2,240)
C15H10O5

>  <MolWeight> (2,240)
270.2369

>  <Cat> (2,240)
S8696

>  <Name> (2,240)
2-D08
2-D08

>  <Synonyms> (2,240)
2',3',4'-trihydroxy flavone

>  <Target> (2,240)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (2,240)
free base

>  <CAS> (2,240)
144707-18-6

>  <URL> (2,240)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/12251915142D

 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
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   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> (2,241)
2242

>  <Formula> (2,241)
C16H20Cl3N5

>  <MolWeight> (2,241)
388.7225

>  <Cat> (2,241)
S8278

>  <Name> (2,241)
SHP099 hydrochloride

>  <Synonyms> (2,241)
N/A

>  <Target> (2,241)
phosphatase

>  <Form> (2,241)
hydrochloride 

>  <CAS> (2,241)
1801747-42-1(free base)

>  <URL> (2,241)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/12251915142D

 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> (2,242)
2243

>  <Formula> (2,242)
C18H22F2N4O

>  <MolWeight> (2,242)
348.3902864

>  <Cat> (2,242)
S5025

>  <Name> (2,242)
Efinaconazole

>  <Synonyms> (2,242)
KP-103

>  <Target> (2,242)
Anti-infection

>  <Form> (2,242)
free base

>  <CAS> (2,242)
164650-44-6

>  <URL> (2,242)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/12251915142D

 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
    3.8598    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 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> (2,243)
2244

>  <Formula> (2,243)
C14H11N4NaO2S

>  <MolWeight> (2,243)
322.31751

>  <Cat> (2,243)
S5031

>  <Name> (2,243)
Sulfaquinoxaline sodium

>  <Synonyms> (2,243)
SQ-Na

>  <Target> (2,243)
Anti-infection

>  <Form> (2,243)
sodium salt

>  <CAS> (2,243)
967-80-6

>  <URL> (2,243)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/12251915142D

 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> (2,244)
2245

>  <Formula> (2,244)
C7H14O6

>  <MolWeight> (2,244)
194.18246

>  <Cat> (2,244)
S5047

>  <Name> (2,244)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (2,244)
N/A

>  <Target> (2,244)
Others

>  <Form> (2,244)
free base

>  <CAS> (2,244)
617-04-9

>  <URL> (2,244)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/12251915142D

 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
    6.0622    6.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    6.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,245)
2246

>  <Formula> (2,245)
C25H27N5O10

>  <MolWeight> (2,245)
557.50938

>  <Cat> (2,245)
S5059

>  <Name> (2,245)
Pixantrone Maleate

>  <Synonyms> (2,245)
BBR-2778

>  <Target> (2,245)
Topoisomerase

>  <Form> (2,245)
dimaleate

>  <CAS> (2,245)
144675-97-8

>  <URL> (2,245)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/12251915142D

 34 35  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
    8.4871    2.1000    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    0.0000    1.4000    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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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    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
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    5.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5393    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    2.2362    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
  6  8  1  0  0  0  0
  3 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
 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  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  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
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,246)
2247

>  <Formula> (2,246)
C22H26FN5O6

>  <MolWeight> (2,246)
475.4701432

>  <Cat> (2,246)
S5063

>  <Name> (2,246)
Trelagliptin succinate

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
DPP-4

>  <Form> (2,246)
succinate

>  <CAS> (2,246)
1029877-94-8

>  <URL> (2,246)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/12251915142D

 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
   16.6876   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8961   14.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6876   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1105   15.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3219   14.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1105   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5348   15.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7470   14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7470   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5347   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1098   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8974   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4725   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,247)
2248

>  <Formula> (2,247)
C52H90CaO20

>  <MolWeight> (2,247)
1075.337

>  <Cat> (2,247)
S5070

>  <Name> (2,247)
Mupirocin calcium

>  <Synonyms> (2,247)
pseudomonic acid A

>  <Target> (2,247)
Anti-infection

>  <Form> (2,247)
calcium salt dihydrate

>  <CAS> (2,247)
115074-43-6

>  <URL> (2,247)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,248)
2249

>  <Formula> (2,248)
C13H16N4O2

>  <MolWeight> (2,248)
260.29174

>  <Cat> (2,248)
S5200

>  <Name> (2,248)
Diaveridine

>  <Synonyms> (2,248)
AI3-23935, CCRIS-3784

>  <Target> (2,248)
DHFR

>  <Form> (2,248)
free base

>  <CAS> (2,248)
5355-16-8

>  <URL> (2,248)
http://selleckchem.com/products/diaveridine.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,249)
2250

>  <Formula> (2,249)
C26H23F4N9O

>  <MolWeight> (2,249)
553.5141328

>  <Cat> (2,249)
S7812

>  <Name> (2,249)
Itacitinib (INCB39110)

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
JAK

>  <Form> (2,249)
free base

>  <CAS> (2,249)
1334298-90-6

>  <URL> (2,249)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
GDC-0810.cdx
csChFnd80/12251915142D

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2251

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C26H20ClFN2O2

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446.9006032

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S7855

>  <Name> (2,250)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Estrogen/progestogen Receptor

>  <Form> (2,250)
free base

>  <CAS> (2,250)
1365888-06-7

>  <URL> (2,250)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
SR-18292.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,251)
2252

>  <Formula> (2,251)
C23H30N2O2

>  <MolWeight> (2,251)
366.4965

>  <Cat> (2,251)
S8528

>  <Name> (2,251)
SR-18292

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
Others

>  <Form> (2,251)
free base

>  <CAS> (2,251)
2095432-55-4

>  <URL> (2,251)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,252)
2253

>  <Formula> (2,252)
C26H20N6O

>  <MolWeight> (2,252)
432.4766

>  <Cat> (2,252)
S8645

>  <Name> (2,252)
IWP-O1

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
Wnt/beta-catenin

>  <Form> (2,252)
free base

>  <CAS> (2,252)
2074607-48-8

>  <URL> (2,252)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5052 Granisetron.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,253)
2254

>  <Formula> (2,253)
C18H24N4O

>  <MolWeight> (2,253)
312.40936

>  <Cat> (2,253)
S5052

>  <Name> (2,253)
Granisetron

>  <Synonyms> (2,253)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,253)
5-HT Receptor

>  <CAS> (2,253)
109889-09-0

>  <URL> (2,253)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/12251915142D

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S5058

>  <Name> (2,254)
Revaprazan Hydrochloride

>  <Synonyms> (2,254)
YH1885

>  <Target> (2,254)
Proton Pump

>  <CAS> (2,254)
178307-42-1

>  <URL> (2,254)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/12251915142D

 56 59  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0  0  0  0
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 28 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,255)
2256

>  <Formula> (2,255)
C40H52Cl2N8O6

>  <MolWeight> (2,255)
811.79688

>  <Cat> (2,255)
S5062

>  <Name> (2,255)
Daclatasvir Digydrochloride

>  <Synonyms> (2,255)
N/A

>  <Target> (2,255)
HCV Protease

>  <Form> (2,255)
dihydrochloride 

>  <CAS> (2,255)
1009119-65-6

>  <URL> (2,255)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/12251915142D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,256)
2257

>  <Formula> (2,256)
C23H38N6O6S

>  <MolWeight> (2,256)
526.64942

>  <Cat> (2,256)
S5074

>  <Name> (2,256)
Argatroban Monohydrate

>  <Synonyms> (2,256)
Argatroban hydrate, Argipidine

>  <Target> (2,256)
Thrombin

>  <CAS> (2,256)
141396-28-3

>  <URL> (2,256)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/12251915142D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    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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M  END
>  <Mol_ID> (2,257)
2258

>  <Formula> (2,257)
C21H30N4O5S

>  <MolWeight> (2,257)
450.5517

>  <Cat> (2,257)
S5075

>  <Name> (2,257)
Acotiamide

>  <Synonyms> (2,257)
Acofide

>  <Target> (2,257)
AChR

>  <Form> (2,257)
free base

>  <CAS> (2,257)
185106-16-5

>  <URL> (2,257)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/12251915142D

 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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>  <Mol_ID> (2,258)
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>  <Formula> (2,258)
C21H17ClF4N4O4

>  <MolWeight> (2,258)
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S5077

>  <Name> (2,258)
Regorafenib Monohydrate

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (2,258)
monohydrate

>  <CAS> (2,258)
1019206-88-2

>  <URL> (2,258)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
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csChFnd80/12251915142D

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>  <Mol_ID> (2,259)
2260

>  <Formula> (2,259)
C16H15F6N5O

>  <MolWeight> (2,259)
407.3136192

>  <Cat> (2,259)
S5079

>  <Name> (2,259)
Sitagliptin

>  <Synonyms> (2,259)
MK-0431

>  <Target> (2,259)
DPP-4

>  <Form> (2,259)
free base

>  <CAS> (2,259)
486460-32-6

>  <URL> (2,259)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,260)
2261

>  <Formula> (2,260)
C14H11NOS

>  <MolWeight> (2,260)
241.30824

>  <Cat> (2,260)
S5304

>  <Name> (2,260)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (2,260)
2-APT

>  <Target> (2,260)
NADPH-oxidase

>  <Form> (2,260)
free base

>  <CAS> (2,260)
6631-94-3

>  <URL> (2,260)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
BGB-3111.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,261)
2262

>  <Formula> (2,261)
C24H25N5O3

>  <MolWeight> (2,261)
431.487

>  <Cat> (2,261)
S8542

>  <Name> (2,261)
Btk inhibitor 2

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
BTK

>  <Form> (2,261)
free base

>  <CAS> (2,261)
1558036-85-3

>  <URL> (2,261)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,262)
2263

>  <Formula> (2,262)
C28H25F3N6O

>  <MolWeight> (2,262)
518.5329096

>  <Cat> (2,262)
S8658

>  <Name> (2,262)
kira6

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
Others

>  <CAS> (2,262)
1589527-65-0

>  <URL> (2,262)
http://selleckchem.com/products/kira6.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,263)
2264

>  <Formula> (2,263)
C18H13BrN2O4S2

>  <MolWeight> (2,263)
465.34082

>  <Cat> (2,263)
S8652

>  <Name> (2,263)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
CDK

>  <CAS> (2,263)
432001-69-9

>  <URL> (2,263)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/12251915142D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,264)
2265

>  <Formula> (2,264)
C18H15ClN6OS2

>  <MolWeight> (2,264)
430.9343

>  <Cat> (2,264)
S8699

>  <Name> (2,264)
SNS-314 Mesylate

>  <Synonyms> (2,264)
N/A

>  <Target> (2,264)
Aurora Kinase

>  <CAS> (2,264)
1057249-41-8

>  <URL> (2,264)
http://selleckchem.com/products/sns-314.html

$$$$
S4957 Linalool.cdx
csChFnd80/12251915142D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,265)
2266

>  <Formula> (2,265)
C10H18O

>  <MolWeight> (2,265)
154.24932

>  <Cat> (2,265)
S4957

>  <Name> (2,265)
Linalool

>  <Synonyms> (2,265)
Phantol

>  <Target> (2,265)
NMDAR

>  <Form> (2,265)
free base

>  <CAS> (2,265)
78-70-6

>  <URL> (2,265)
http://selleckchem.com/products/linalool.html

$$$$
BMS-935177.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,266)
2267

>  <Formula> (2,266)
C31H26N4O3

>  <MolWeight> (2,266)
502.56314

>  <Cat> (2,266)
S8348

>  <Name> (2,266)
BMS-935177

>  <Synonyms> (2,266)
N/A

>  <Target> (2,266)
BTK,Trk receptor,c-RET

>  <Form> (2,266)
free base

>  <CAS> (2,266)
1231889-53-4

>  <URL> (2,266)
http://selleckchem.com/products/bms-935177.html

$$$$
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csChFnd80/12251915142D

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>  <Name> (2,267)
KPT-9274

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
NAMPT,PAK

>  <Form> (2,267)
free base

>  <CAS> (2,267)
1643913-93-2

>  <URL> (2,267)
http://selleckchem.com/products/kpt-9274.html

$$$$
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csChFnd80/12251915142D

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>  <Formula> (2,268)
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>  <Name> (2,268)
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>  <Synonyms> (2,268)
N/A

>  <Target> (2,268)
Bcr-Abl

>  <Form> (2,268)
free base

>  <CAS> (2,268)
1492952-76-7

>  <URL> (2,268)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
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>  <CAS> (2,269)
1639417-53-0

>  <URL> (2,269)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
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M  END
>  <Mol_ID> (2,270)
2271

>  <Formula> (2,270)
C20H20ClN5O2

>  <MolWeight> (2,270)
397.8581

>  <Cat> (2,270)
S8685

>  <Name> (2,270)
AS1517499

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
STAT

>  <Form> (2,270)
free base

>  <CAS> (2,270)
919486-40-1

>  <URL> (2,270)
http://selleckchem.com/products/as1517499.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,271)
2272

>  <Formula> (2,271)
C48H48N4O6S2

>  <MolWeight> (2,271)
841.04792

>  <Cat> (2,271)
S5018

>  <Name> (2,271)
Mebhydrolin napadisylate

>  <Synonyms> (2,271)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (2,271)
Histamine Receptor

>  <Form> (2,271)
salt

>  <CAS> (2,271)
6153-33-9

>  <URL> (2,271)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5028 Dalfampridine4-Aminopyridine.cdx
csChFnd80/12251915142D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1993    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1127    0.0000 C   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
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    0.0120    0.6981    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
M  END
>  <Mol_ID> (2,272)
2273

>  <Formula> (2,272)
C5H6N2

>  <MolWeight> (2,272)
94.11454

>  <Cat> (2,272)
S5028

>  <Name> (2,272)
4-Aminopyridine

>  <Synonyms> (2,272)
fampridine, dalfampridine

>  <Target> (2,272)
Potassium Channel

>  <Form> (2,272)
free base

>  <CAS> (2,272)
504-24-5

>  <URL> (2,272)
http://selleckchem.com/products/aminopyridine.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/12251915142D

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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
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M  END
>  <Mol_ID> (2,273)
2274

>  <Formula> (2,273)
C10H14O3

>  <MolWeight> (2,273)
182.21636

>  <Cat> (2,273)
S5032

>  <Name> (2,273)
Mephenesin

>  <Synonyms> (2,273)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,273)
NMDAR

>  <Form> (2,273)
free base

>  <CAS> (2,273)
59-47-2

>  <URL> (2,273)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/12251915142D

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    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  2  0  0  0  0
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  7 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,274)
2275

>  <Formula> (2,274)
C21H26ClN

>  <MolWeight> (2,274)
327.89084

>  <Cat> (2,274)
S5034

>  <Name> (2,274)
Melitracen hydrochloride

>  <Synonyms> (2,274)
Thymeol hydrochloride

>  <Target> (2,274)
Dopamine Receptor

>  <Form> (2,274)
hydrochloride 

>  <CAS> (2,274)
10563-70-9

>  <URL> (2,274)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/12251915142D

 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
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   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
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C28H47NO4S

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>  <Cat> (2,275)
S5040

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Tiamulin

>  <Synonyms> (2,275)
N/A

>  <Target> (2,275)
Others

>  <Form> (2,275)
free base

>  <CAS> (2,275)
55297-95-5

>  <URL> (2,275)
http://selleckchem.com/products/tiamulin.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,276)
2277

>  <Formula> (2,276)
C20H28ClNO4

>  <MolWeight> (2,276)
381.89362

>  <Cat> (2,276)
S5042

>  <Name> (2,276)
Bevantolol hydrochloride

>  <Synonyms> (2,276)
NC-1400 hydrochloride

>  <Target> (2,276)
Adrenergic Receptor

>  <Form> (2,276)
hydrochloride 

>  <CAS> (2,276)
42864-78-8

>  <URL> (2,276)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
PHTPP.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,277)
2278

>  <Formula> (2,277)
C20H11F6N3O

>  <MolWeight> (2,277)
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S8686

>  <Name> (2,277)
PHTPP

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
Estrogen/progestogen Receptor

>  <Form> (2,277)
free base

>  <CAS> (2,277)
805239-56-9

>  <URL> (2,277)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/12251915142D

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2279

>  <Formula> (2,278)
C28H29F3N4O4

>  <MolWeight> (2,278)
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>  <Cat> (2,278)
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>  <Name> (2,278)
RAF709

>  <Synonyms> (2,278)
N/A

>  <Target> (2,278)
Raf

>  <Form> (2,278)
free base

>  <CAS> (2,278)
1628838-42-5

>  <URL> (2,278)
http://selleckchem.com/products/raf709.html

$$$$
ML221.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,279)
2280

>  <Formula> (2,279)
C17H11N3O6S

>  <MolWeight> (2,279)
385.35074

>  <Cat> (2,279)
S8695

>  <Name> (2,279)
ML221

>  <Synonyms> (2,279)
N/A

>  <Target> (2,279)
Others

>  <CAS> (2,279)
877636-42-5

>  <URL> (2,279)
http://selleckchem.com/products/ml221.html

$$$$
S5073 Donepezil.cdx
csChFnd80/12251915142D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,280)
2281

>  <Formula> (2,280)
C24H29NO3

>  <MolWeight> (2,280)
379.49196

>  <Cat> (2,280)
S5073

>  <Name> (2,280)
Donepezil

>  <Synonyms> (2,280)
Aricept, Donepezilo

>  <Target> (2,280)
AChR

>  <Form> (2,280)
free base

>  <CAS> (2,280)
120014-06-4

>  <URL> (2,280)
http://selleckchem.com/products/donepezil.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/12251915142D

 35 35  0  0  0  0  0  0  0  0999 V2000
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   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,281)
2282

>  <Formula> (2,281)
C20H20N8Na2O5

>  <MolWeight> (2,281)
498.40294

>  <Cat> (2,281)
S5097

>  <Name> (2,281)
Methotrexate disodium

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
DHFR,Dehydrogenase

>  <Form> (2,281)
disodium salt

>  <CAS> (2,281)
7413-34-5

>  <URL> (2,281)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/12251915142D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,282)
2283

>  <Formula> (2,282)
C30H35ClN4O2

>  <MolWeight> (2,282)
519.0775

>  <Cat> (2,282)
S5232

>  <Name> (2,282)
Alectinib hydrochloride

>  <Synonyms> (2,282)
AF802 hydrochloride

>  <Target> (2,282)
ALK

>  <Form> (2,282)
hydrochloride 

>  <CAS> (2,282)
1256589-74-8

>  <URL> (2,282)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/12251915142D

 33 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,283)
2284

>  <Formula> (2,283)
C20H20FKN6O5

>  <MolWeight> (2,283)
482.5067032

>  <Cat> (2,283)
S5245

>  <Name> (2,283)
Raltegravir potassium

>  <Synonyms> (2,283)
N/A

>  <Target> (2,283)
Integrase,HIV Protease

>  <Form> (2,283)
potassium salt

>  <CAS> (2,283)
871038-72-1

>  <URL> (2,283)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,284)
2285

>  <Formula> (2,284)
C10H13FN2O5

>  <MolWeight> (2,284)
260.2190232

>  <Cat> (2,284)
S5307

>  <Name> (2,284)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (2,284)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (2,284)
HCV Protease

>  <Form> (2,284)
free base

>  <CAS> (2,284)
863329-66-2

>  <URL> (2,284)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,285)
2286

>  <Formula> (2,285)
C50H67N7O8

>  <MolWeight> (2,285)
894.10908

>  <Cat> (2,285)
S5403

>  <Name> (2,285)
Ombitasvir(ABT-267)

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
HCV Protease

>  <Form> (2,285)
free base

>  <CAS> (2,285)
1258226-87-7

>  <URL> (2,285)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/12251915142D

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C40H43N7O7S

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Paritaprevir(ABT-450)

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
HCV Protease

>  <Form> (2,286)
free base

>  <CAS> (2,286)
1216941-48-8

>  <URL> (2,286)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
Cu-CPT22.cdx
csChFnd80/12251915142D

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2288

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C19H22O7

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362.37378

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S8677

>  <Name> (2,287)
Cu-CPT22

>  <Synonyms> (2,287)
N/A

>  <Target> (2,287)
TLR

>  <Form> (2,287)
free base

>  <CAS> (2,287)
1416324-85-0

>  <URL> (2,287)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,288)
2289

>  <Formula> (2,288)
C23H31ClN4O2S

>  <MolWeight> (2,288)
463.03584

>  <Cat> (2,288)
S4889

>  <Name> (2,288)
Perospirone hydrochloride

>  <Synonyms> (2,288)
SM-9018 hydrochloride

>  <Target> (2,288)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,288)
hydrochloride 

>  <CAS> (2,288)
129273-38-7

>  <URL> (2,288)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,289)
2290

>  <Formula> (2,289)
C38H68N2O13S

>  <MolWeight> (2,289)
793.01712

>  <Cat> (2,289)
S5227

>  <Name> (2,289)
Erythromycin thiocyanate

>  <Synonyms> (2,289)
N/A

>  <Target> (2,289)
Anti-infection

>  <Form> (2,289)
thiocyanate 

>  <CAS> (2,289)
7704-67-8

>  <URL> (2,289)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5273 Canrenone.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,290)
2291

>  <Formula> (2,290)
C22H28O3

>  <MolWeight> (2,290)
340.45592

>  <Cat> (2,290)
S5273

>  <Name> (2,290)
Canrenone

>  <Synonyms> (2,290)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,290)
Others

>  <Form> (2,290)
free base

>  <CAS> (2,290)
976-71-6

>  <URL> (2,290)
http://selleckchem.com/products/canrenone.html

$$$$
S5274 GS967.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,291)
2292

>  <Formula> (2,291)
C14H7F6N3O

>  <MolWeight> (2,291)
347.2152992

>  <Cat> (2,291)
S5274

>  <Name> (2,291)
 GS967

>  <Synonyms> (2,291)
GS458967

>  <Target> (2,291)
Sodium Channel

>  <Form> (2,291)
free base

>  <CAS> (2,291)
1262618-39-2

>  <URL> (2,291)
http://selleckchem.com/products/gs967.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/12251915142D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,292)
2293

>  <Formula> (2,292)
C14H15NO4

>  <MolWeight> (2,292)
261.2732

>  <Cat> (2,292)
S5308

>  <Name> (2,292)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (2,292)
7-DCCA

>  <Target> (2,292)
Others

>  <Form> (2,292)
free base

>  <CAS> (2,292)
50995-74-9 

>  <URL> (2,292)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5315  PRT4165.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,293)
2294

>  <Formula> (2,293)
C15H9NO2

>  <MolWeight> (2,293)
235.23746

>  <Cat> (2,293)
S5315

>  <Name> (2,293)
PRT4165

>  <Synonyms> (2,293)
N/A

>  <Target> (2,293)
E3 Ligase ,BMI-1

>  <Form> (2,293)
free base

>  <CAS> (2,293)
31083-55-3

>  <URL> (2,293)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/12251915142D

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    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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    0.5124    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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  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 10  8  1  0  0  0  0
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  1  2  1  0  0  0  0
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 12 13  1  0  0  0  0
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 26 32  1  0  0  0  0
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 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,294)
2295

>  <Formula> (2,294)
C26H27N3O5S

>  <MolWeight> (2,294)
493.57468

>  <Cat> (2,294)
S5402

>  <Synonyms> (2,294)
N/A

>  <Target> (2,294)
HCV Protease

>  <Form> (2,294)
free base

>  <CAS> (2,294)
1132935-63-7

>  <URL> (2,294)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5321 Y15.cdx
csChFnd80/12251915142D

 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
  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
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  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
2296

>  <Formula> (2,295)
C6H14Cl4N4

>  <MolWeight> (2,295)
284.01416

>  <Cat> (2,295)
S5321

>  <Name> (2,295)
Y15

>  <Synonyms> (2,295)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (2,295)
FAK

>  <Form> (2,295)
tetrahydrochloride 

>  <CAS> (2,295)
4506-66-5

>  <URL> (2,295)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/12251915142D

 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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    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
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  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> (2,296)
2297

>  <Formula> (2,296)
C8H12BrNO3

>  <MolWeight> (2,296)
250.08978

>  <Cat> (2,296)
S5324

>  <Name> (2,296)
Oxidopamine (hydrobromide)

>  <Synonyms> (2,296)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (2,296)
Dopamine Receptor

>  <Form> (2,296)
hydrobromide 

>  <CAS> (2,296)
636-00-0

>  <URL> (2,296)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/12251915142D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,297)
2298

>  <Formula> (2,297)
C12H22ClN

>  <MolWeight> (2,297)
215.76278

>  <Cat> (2,297)
S5484

>  <Name> (2,297)
Rimantadine Hydrochloride

>  <Synonyms> (2,297)
N/A

>  <Target> (2,297)
DNA/RNA Synthesis

>  <Form> (2,297)
hydrochloride 

>  <CAS> (2,297)
1501-84-4

>  <URL> (2,297)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/12251915142D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
  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
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,298)
2299

>  <Formula> (2,298)
C14H18N6O

>  <MolWeight> (2,298)
286.33232

>  <Cat> (2,298)
S5215

>  <Name> (2,298)
Abacavir

>  <Synonyms> (2,298)
N/A

>  <Target> (2,298)
Reverse Transcriptase

>  <Form> (2,298)
free base

>  <CAS> (2,298)
136470-78-5

>  <URL> (2,298)
http://selleckchem.com/products/abacavir.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/12251915142D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7984    9.0534    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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M  END
>  <Mol_ID> (2,299)
2300

>  <Formula> (2,299)
C17H21N6O4P

>  <MolWeight> (2,299)
404.360201

>  <Cat> (2,299)
S5243

>  <Name> (2,299)
Ruxolitinib Phosphate

>  <Synonyms> (2,299)
INCB018424, INC424

>  <Target> (2,299)
JAK

>  <Form> (2,299)
phosphate 

>  <CAS> (2,299)
1092939-17-7

>  <URL> (2,299)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,300)
2301

>  <Formula> (2,300)
C13H11N2NaO2

>  <MolWeight> (2,300)
250.22841

>  <Cat> (2,300)
S5252

>  <Name> (2,300)
Ozagrel sodium

>  <Synonyms> (2,300)
KCT-0809, Cataclot, Xanbo 

>  <Target> (2,300)
Thrombin

>  <CAS> (2,300)
189224-26-8

>  <URL> (2,300)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5257 Doxapram.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,301)
2302

>  <Formula> (2,301)
C24H30N2O2

>  <MolWeight> (2,301)
378.5072

>  <Cat> (2,301)
S5257

>  <Name> (2,301)
Doxapram

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
Others

>  <Form> (2,301)
free base

>  <CAS> (2,301)
309-29-5

>  <URL> (2,301)
http://selleckchem.com/products/doxapram.html

$$$$
S5262 UNC-926.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,302)
2303

>  <Formula> (2,302)
C16H21BrN2O

>  <MolWeight> (2,302)
337.25474

>  <Cat> (2,302)
S5262

>  <Name> (2,302)
UNC-926

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Others

>  <Form> (2,302)
free base

>  <CAS> (2,302)
1184136-10-4

>  <URL> (2,302)
http://selleckchem.com/products/unc-926.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/12251915142D

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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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csChFnd80/12251915142D

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SC66

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Akt

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free base

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871361-88-5

>  <URL> (2,304)
http://selleckchem.com/products/sc66.html

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CDK

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free base

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161058-83-9

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http://selleckchem.com/products/nu2058.html

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S5317 UK 5099.cdx
csChFnd80/12251915142D

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56396-35-1

>  <URL> (2,306)
http://selleckchem.com/products/uk5099.html

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Sodium Channel

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671200

>  <URL> (2,307)
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M  END
>  <Mol_ID> (2,308)
2309

>  <Formula> (2,308)
C27H32FN5O2

>  <MolWeight> (2,308)
477.5736832

>  <Cat> (2,308)
S8680

>  <Name> (2,308)
AZD1390

>  <Synonyms> (2,308)
N/A

>  <Target> (2,308)
ATM/ATR

>  <Form> (2,308)
free base

>  <CAS> (2,308)
2089288-03-7

>  <URL> (2,308)
http://selleckchem.com/products/azd1390.html

$$$$
A-804598.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,309)
2310

>  <Formula> (2,309)
C19H17N5

>  <MolWeight> (2,309)
315.37178

>  <Cat> (2,309)
S8725

>  <Name> (2,309)
A-804598

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
P2 Receptor

>  <Form> (2,309)
free base

>  <CAS> (2,309)
 1125758-85-1

>  <URL> (2,309)
http://selleckchem.com/products/a-804598.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,310)
2311

>  <Formula> (2,310)
C22H25Cl2FN4O3

>  <MolWeight> (2,310)
483.3633032

>  <Cat> (2,310)
S5098

>  <Name> (2,310)
Gefitinib hydrochloride

>  <Synonyms> (2,310)
ZD1839 hydrochloride

>  <Target> (2,310)
EGFR

>  <Form> (2,310)
hydrochloride 

>  <CAS> (2,310)
184475-55-6

>  <URL> (2,310)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5246 Entecavir.cdx
csChFnd80/12251915142D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,311)
2312

>  <Formula> (2,311)
C12H15N5O3

>  <MolWeight> (2,311)
277.2792

>  <Cat> (2,311)
S5246

>  <Name> (2,311)
Entecavir

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
Reverse Transcriptase

>  <Form> (2,311)
free base

>  <CAS> (2,311)
142217-69-4

>  <URL> (2,311)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,312)
2313

>  <Formula> (2,312)
C27H37N3O7S

>  <MolWeight> (2,312)
547.66358

>  <Cat> (2,312)
S5250

>  <Name> (2,312)
Darunavir

>  <Synonyms> (2,312)
TMC114

>  <Target> (2,312)
HIV Protease

>  <Form> (2,312)
free base

>  <CAS> (2,312)
206361-99-1

>  <URL> (2,312)
http://selleckchem.com/products/darunavir.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/12251915142D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,313)
2314

>  <Formula> (2,313)
C23H26ClN

>  <MolWeight> (2,313)
351.91224

>  <Cat> (2,313)
S5279

>  <Name> (2,313)
Fendiline hydrochloride

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
Calcium Channel,Ras

>  <Form> (2,313)
hydrochloride 

>  <CAS> (2,313)
13636-18-5

>  <URL> (2,313)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,314)
2315

>  <Formula> (2,314)
C17H18F3N3O3

>  <MolWeight> (2,314)
369.3383296

>  <Cat> (2,314)
S5285

>  <Name> (2,314)
RU58841

>  <Synonyms> (2,314)
PSK3841, HMR3841

>  <Target> (2,314)
Androgen Receptor

>  <Form> (2,314)
free base

>  <CAS> (2,314)
154992-24-2

>  <URL> (2,314)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/12251915142D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,315)
2316

>  <Formula> (2,315)
C21H21FN2O4S

>  <MolWeight> (2,315)
416.4658432

>  <Cat> (2,315)
S5286

>  <Name> (2,315)
Ramatroban

>  <Synonyms> (2,315)
BAY u 3405

>  <Target> (2,315)
Thrombin

>  <Form> (2,315)
free base

>  <CAS> (2,315)
116649-85-5

>  <URL> (2,315)
http://selleckchem.com/products/ramatroban.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,316)
2317

>  <Formula> (2,316)
C21H27ClN2O3

>  <MolWeight> (2,316)
390.90368

>  <Cat> (2,316)
S5337

>  <Name> (2,316)
Rauwolscine hydrochloride

>  <Synonyms> (2,316)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (2,316)
Adrenergic Receptor

>  <Form> (2,316)
hydrochloride 

>  <CAS> (2,316)
6211-32-1

>  <URL> (2,316)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/12251915142D

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   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> (2,317)
2318

>  <Formula> (2,317)
C18H36Cl2N2O6S

>  <MolWeight> (2,317)
479.45924

>  <Cat> (2,317)
S5420

>  <Name> (2,317)
Clindamycin alcoholate

>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
Anti-infection

>  <Form> (2,317)
hydrochloride, monohydrate

>  <CAS> (2,317)
58207-19-5

>  <URL> (2,317)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5446 2-Chloro-1-(4-fluorobenzyl)benzimidazole.cdx
csChFnd80/12251915142D

 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> (2,318)
2319

>  <Formula> (2,318)
C14H10ClFN2

>  <MolWeight> (2,318)
260.6940032

>  <Cat> (2,318)
S5446

>  <Name> (2,318)
2-Chloro-1-(4-fluorobenzyl)benzimidazole

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
Others

>  <Form> (2,318)
free base

>  <CAS> (2,318)
84946-20-3

>  <URL> (2,318)
http://selleckchem.com/products/2-chloro-1-4-fluorobenzyl-benzimidazole.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/12251915142D

 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> (2,319)
2320

>  <Formula> (2,319)
C19H25ClN2O

>  <MolWeight> (2,319)
332.8676

>  <Cat> (2,319)
S5447

>  <Name> (2,319)
Triprolidine Hydrochloride

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
Histamine Receptor

>  <Form> (2,319)
hydrochloride, hydrate

>  <CAS> (2,319)
6138-79-0

>  <URL> (2,319)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/12251915142D

 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> (2,320)
2321

>  <Formula> (2,320)
C8H9NO2

>  <MolWeight> (2,320)
151.16256

>  <Cat> (2,320)
S5449

>  <Name> (2,320)
3-Methoxybenzamide

>  <Synonyms> (2,320)
3-MBA

>  <Target> (2,320)
Transferase

>  <Form> (2,320)
free base

>  <CAS> (2,320)
5813-86-5

>  <URL> (2,320)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,321)
2322

>  <Formula> (2,321)
C20H25Cl2NO

>  <MolWeight> (2,321)
366.3246

>  <Cat> (2,321)
S5479

>  <Name> (2,321)
Cloperastine hydrochloride

>  <Synonyms> (2,321)
HT-11 hydrochloride

>  <Target> (2,321)
Histamine Receptor

>  <Form> (2,321)
hydrochloride 

>  <CAS> (2,321)
14984-68-0

>  <URL> (2,321)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,322)
2323

>  <Formula> (2,322)
C16H25ClN2O2

>  <MolWeight> (2,322)
312.8349

>  <Cat> (2,322)
S5481

>  <Name> (2,322)
Molindone hydrochloride

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
Dopamine Receptor

>  <Form> (2,322)
hydrochloride 

>  <CAS> (2,322)
 15622-65-8

>  <URL> (2,322)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5499 Amantadine.cdx
csChFnd80/12251915142D

 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> (2,323)
2324

>  <Formula> (2,323)
C10H17N

>  <MolWeight> (2,323)
151.24868

>  <Cat> (2,323)
S5499

>  <Name> (2,323)
Amantadine

>  <Synonyms> (2,323)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (2,323)
Anti-infection

>  <Form> (2,323)
free base

>  <CAS> (2,323)
768-94-5

>  <URL> (2,323)
http://selleckchem.com/products/amantadine.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/12251915142D

 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
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    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> (2,324)
2325

>  <Formula> (2,324)
C21H30O3

>  <MolWeight> (2,324)
330.4611

>  <Cat> (2,324)
S5508

>  <Name> (2,324)
Dehydroepiandrosterone acetate

>  <Synonyms> (2,324)
DHEA acetate, androstenolone acetate

>  <Target> (2,324)
Others

>  <Form> (2,324)
free base

>  <CAS> (2,324)
853-23-6

>  <URL> (2,324)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
S5520 Phenidone.cdx
csChFnd80/12251915142D

 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> (2,325)
2326

>  <Formula> (2,325)
C9H10N2O

>  <MolWeight> (2,325)
162.1885

>  <Cat> (2,325)
S5520

>  <Name> (2,325)
Phenidone

>  <Synonyms> (2,325)
1-phenyl-3-pyrazolidinone

>  <Target> (2,325)
COX,Lipoxygenase

>  <Form> (2,325)
free base

>  <CAS> (2,325)
92-43-3

>  <URL> (2,325)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/12251915142D

 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
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    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
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 12 13  2  0  0  0  0
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 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> (2,326)
2327

>  <Formula> (2,326)
C14H18N2O

>  <MolWeight> (2,326)
230.30552

>  <Cat> (2,326)
S8642

>  <Name> (2,326)
GSK'963

>  <Synonyms> (2,326)
N/A

>  <Target> (2,326)
NF-¦ÊB,TNF-alpha

>  <Form> (2,326)
free base

>  <CAS> (2,326)
2049868-46-2

>  <URL> (2,326)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/12251915142D

 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
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    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
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,327)
2328

>  <Formula> (2,327)
C6H4K2NO8V

>  <MolWeight> (2,327)
347.23596

>  <Cat> (2,327)
S8651

>  <Name> (2,327)
bpV (HOpic)

>  <Synonyms> (2,327)
Bisperoxovanadium(HOpic)

>  <Target> (2,327)
PTEN

>  <Form> (2,327)
potassium 

>  <CAS> (2,327)
722494-26-0

>  <URL> (2,327)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/12251915142D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.2967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    6.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    7.4608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9056    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    9.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    9.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    9.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   10.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    8.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    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
  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
 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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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 16 22  2  0  0  0  0
  1 23  1  0  0  0  0
  8 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,328)
2329

>  <Formula> (2,328)
C15H9BrN2O6S2

>  <MolWeight> (2,328)
457.27576

>  <Cat> (2,328)
S8250

>  <Name> (2,328)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (2,328)
N/A

>  <Target> (2,328)
Bcl-6

>  <CAS> (2,328)
301356-95-6

>  <URL> (2,328)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/12251915142D

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.4375    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,329)
2330

>  <Formula> (2,329)
C23H24Cl2FN3O3

>  <MolWeight> (2,329)
480.3593632

>  <Cat> (2,329)
S8726

>  <Name> (2,329)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,329)
N/A

>  <Target> (2,329)
VEGFR

>  <Form> (2,329)
dihydrochloride 

>  <CAS> (2,329)
1360460-82-7

>  <URL> (2,329)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,330)
2331

>  <Formula> (2,330)
C26H21F2N5O3

>  <MolWeight> (2,330)
489.4734464

>  <Cat> (2,330)
S8721

>  <Name> (2,330)
DCC-2618

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
c-Kit

>  <CAS> (2,330)
 1225278-16-9

>  <URL> (2,330)
http://selleckchem.com/products/dcc-2618.html

$$$$
ISO-1.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,331)
2332

>  <Formula> (2,331)
C12H13NO4

>  <MolWeight> (2,331)
235.23592

>  <Cat> (2,331)
S7732

>  <Name> (2,331)
ISO-1

>  <Synonyms> (2,331)
N/A

>  <Target> (2,331)
Immunology & Inflammation related

>  <Form> (2,331)
free base

>  <CAS> (2,331)
478336-92-4

>  <URL> (2,331)
http://selleckchem.com/products/iso-1.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/12251915142D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,332)
2333

>  <Formula> (2,332)
C21H28O2

>  <MolWeight> (2,332)
312.44582

>  <Cat> (2,332)
S3792

>  <Name> (2,332)
Guggulsterone E&Z

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
FXR

>  <Form> (2,332)
free base

>  <CAS> (2,332)
95975-55-6

>  <URL> (2,332)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,333)
2334

>  <Formula> (2,333)
C22H28ClNO2

>  <MolWeight> (2,333)
373.91622

>  <Cat> (2,333)
S3972

>  <Name> (2,333)
Lobeline hydrochloride

>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
AChR,Opioid Receptor

>  <Form> (2,333)
hydrochloride 

>  <CAS> (2,333)
134-63-4

>  <URL> (2,333)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,334)
2335

>  <Formula> (2,334)
C18H21N3O3S

>  <MolWeight> (2,334)
359.44264

>  <Cat> (2,334)
S4845

>  <Name> (2,334)
Rabeprazole

>  <Synonyms> (2,334)
N/A

>  <Target> (2,334)
Proton Pump

>  <Form> (2,334)
free base

>  <CAS> (2,334)
117976-89-3

>  <URL> (2,334)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4992 Nanofin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,335)
2336

>  <Formula> (2,335)
C7H15N

>  <MolWeight> (2,335)
113.2007

>  <Cat> (2,335)
S4992

>  <Name> (2,335)
Nanofin

>  <Synonyms> (2,335)
2,6-Dimethylpiperidine; Lupetidine; Naniopinum

>  <Target> (2,335)
AChR

>  <CAS> (2,335)
504-03-0

>  <URL> (2,335)
http://selleckchem.com/products/nanofin.html

$$$$
S4996 AN-2690.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,336)
2337

>  <Formula> (2,336)
C7H6BFO2

>  <MolWeight> (2,336)
151.9307432

>  <Cat> (2,336)
S4996

>  <Name> (2,336)
Tavaborole (AN-2690)

>  <Synonyms> (2,336)
N/A

>  <Target> (2,336)
Anti-infection

>  <Form> (2,336)
free base

>  <CAS> (2,336)
174671-46-6

>  <URL> (2,336)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,337)
2338

>  <Formula> (2,337)
C24H24F3N5O5S3

>  <MolWeight> (2,337)
615.6680696

>  <Cat> (2,337)
S5069

>  <Name> (2,337)
Dabrafenib Mesylate

>  <Synonyms> (2,337)
GSK2118436 Mesylate

>  <Target> (2,337)
Raf

>  <Form> (2,337)
mesylate

>  <CAS> (2,337)
1195768-06-9

>  <URL> (2,337)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/12251915142D

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    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
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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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>  <Mol_ID> (2,338)
2339

>  <Formula> (2,338)
C18H19NOS

>  <MolWeight> (2,338)
297.41456

>  <Cat> (2,338)
S5071

>  <Name> (2,338)
Duloxetine

>  <Synonyms> (2,338)
LY-248686

>  <Target> (2,338)
5-HT Receptor

>  <Form> (2,338)
free base

>  <CAS> (2,338)
116539-59-4

>  <URL> (2,338)
http://selleckchem.com/products/duloxetine.html

$$$$
S5072 Rosuvastatin.cdx
csChFnd80/12251915142D

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   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
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    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
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 F   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
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  3  4  2  0  0  0  0
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  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  0  0  0
M  END
>  <Mol_ID> (2,339)
2340

>  <Formula> (2,339)
C22H28FN3O6S

>  <MolWeight> (2,339)
481.5376232

>  <Cat> (2,339)
S5072

>  <Name> (2,339)
Rosuvastatin

>  <Synonyms> (2,339)
N/A

>  <Target> (2,339)
HMG-CoA Reductase

>  <CAS> (2,339)
287714-41-4

>  <URL> (2,339)
http://selleckchem.com/products/rosuvastatin.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/12251915142D

 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
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    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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
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 11 15  1  0  0  0  0
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  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
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  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> (2,340)
2341

>  <Formula> (2,340)
C20H21NO4

>  <MolWeight> (2,340)
339.38504

>  <Cat> (2,340)
S5153

>  <Name> (2,340)
Tetrahydroberberine

>  <Synonyms> (2,340)
Canadine

>  <Target> (2,340)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,340)
free base

>  <CAS> (2,340)
522-97-4

>  <URL> (2,340)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/12251915142D

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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 15  2  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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 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> (2,341)
2342

>  <Formula> (2,341)
C14H10F3NO5

>  <MolWeight> (2,341)
329.2281096

>  <Cat> (2,341)
S5325

>  <Name> (2,341)
Nitisinone

>  <Synonyms> (2,341)
N/A

>  <Target> (2,341)
Others

>  <Form> (2,341)
free base

>  <CAS> (2,341)
104206-65-7

>  <URL> (2,341)
http://selleckchem.com/products/nitisinone.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/12251915142D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 13 18  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  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,342)
2343

>  <Formula> (2,342)
C15H11ClFN3O2

>  <MolWeight> (2,342)
319.7181432

>  <Cat> (2,342)
S5329

>  <Name> (2,342)
FAAH-IN-2

>  <Synonyms> (2,342)
N/A

>  <Target> (2,342)
FAAH

>  <Form> (2,342)
free base

>  <CAS> (2,342)
184475-71-6

>  <URL> (2,342)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/12251915142D

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   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> (2,343)
2344

>  <Formula> (2,343)
C34H56N2O10

>  <MolWeight> (2,343)
652.81584

>  <Cat> (2,343)
S5341

>  <Name> (2,343)
Metroprolol succinate

>  <Synonyms> (2,343)
Metoprolol succinate

>  <Target> (2,343)
Adrenergic Receptor

>  <Form> (2,343)
succinate

>  <CAS> (2,343)
98418-47-4

>  <URL> (2,343)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/12251915142D

 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> (2,344)
2345

>  <Formula> (2,344)
C19H12O2

>  <MolWeight> (2,344)
272.29738

>  <Cat> (2,344)
S5158

>  <Name> (2,344)
alpha-Naphthoflavone

>  <Synonyms> (2,344)
7,8-benzoflavone

>  <Target> (2,344)
Aromatase

>  <Form> (2,344)
free base

>  <CAS> (2,344)
604-59-1

>  <URL> (2,344)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/12251915142D

 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> (2,345)
2346

>  <Formula> (2,345)
C33H39N5O7S

>  <MolWeight> (2,345)
649.75706

>  <Cat> (2,345)
S5234

>  <Name> (2,345)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,345)
Intedanib, BIBF 1120

>  <Target> (2,345)
VEGFR,FGFR,PDGFR

>  <Form> (2,345)
ethanesulfonate 

>  <CAS> (2,345)
656247-18-6

>  <URL> (2,345)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/12251915142D

 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> (2,346)
2347

>  <Formula> (2,346)
C29H31FN4O7

>  <MolWeight> (2,346)
566.5774432

>  <Cat> (2,346)
S5242

>  <Name> (2,346)
Cediranib Maleate

>  <Synonyms> (2,346)
AZD-2171 maleate

>  <Target> (2,346)
VEGFR

>  <Form> (2,346)
maleate

>  <CAS> (2,346)
 857036-77-2

>  <URL> (2,346)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5248 Apatinib.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,347)
2348

>  <Formula> (2,347)
C24H23N5O

>  <MolWeight> (2,347)
397.47232

>  <Cat> (2,347)
S5248

>  <Name> (2,347)
Apatinib

>  <Synonyms> (2,347)
YN968D1

>  <Target> (2,347)
VEGFR,c-RET

>  <Form> (2,347)
free base

>  <CAS> (2,347)
811803-05-1

>  <URL> (2,347)
http://selleckchem.com/products/apatinib.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,348)
2349

>  <Formula> (2,348)
C35H43N5O4

>  <MolWeight> (2,348)
597.74702

>  <Cat> (2,348)
S5258

>  <Name> (2,348)
Revefenacin

>  <Synonyms> (2,348)
TD-4208, GSK-1160724

>  <Target> (2,348)
AChR

>  <CAS> (2,348)
864750-70-9

>  <URL> (2,348)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,349)
2350

>  <Formula> (2,349)
C14H18O3

>  <MolWeight> (2,349)
234.29092

>  <Cat> (2,349)
S5266

>  <Name> (2,349)
Stiripentol

>  <Synonyms> (2,349)
BCX2600

>  <Target> (2,349)
Others

>  <CAS> (2,349)
49763-96-4

>  <URL> (2,349)
http://selleckchem.com/products/stiripentol.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,350)
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>  <Formula> (2,350)
C15H10O3

>  <MolWeight> (2,350)
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>  <Cat> (2,350)
S5380

>  <Name> (2,350)
7-Hydroxyflavone

>  <Synonyms> (2,350)
N/A

>  <Form> (2,350)
free base

>  <CAS> (2,350)
6665-86-7 

>  <URL> (2,350)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/12251915142D

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    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> (2,351)
2352

>  <Formula> (2,351)
C15H15Cl2N2NaO8

>  <MolWeight> (2,351)
445.18397

>  <Cat> (2,351)
S5410

>  <Name> (2,351)
Chloramphenicol sodium succinate

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Anti-infection

>  <Form> (2,351)
sodium salt

>  <CAS> (2,351)
982-57-0

>  <URL> (2,351)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5422 Trimethyloctadecylammonium bromide.cdx
csChFnd80/12251915142D

 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> (2,352)
2353

>  <Formula> (2,352)
C21H46BrN

>  <MolWeight> (2,352)
392.50064

>  <Cat> (2,352)
S5422

>  <Name> (2,352)
Trimethyloctadecylammonium bromide

>  <Synonyms> (2,352)
Octadecyltrimethylammonium bromide

>  <Target> (2,352)
Dynamin

>  <Form> (2,352)
bromide 

>  <CAS> (2,352)
1120-02-1

>  <URL> (2,352)
http://selleckchem.com/products/trimethyloctadecylammonium-bromide.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,353)
2354

>  <Formula> (2,353)
C8H6Cl2F3NO

>  <MolWeight> (2,353)
260.0405496

>  <Cat> (2,353)
S5423

>  <Name> (2,353)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (2,353)
N/A

>  <Target> (2,353)
Reverse Transcriptase

>  <Form> (2,353)
hydrochloride 

>  <CAS> (2,353)
173676-59-0

>  <URL> (2,353)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/12251915142D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4343    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.9042    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  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
2355

>  <Formula> (2,354)
C12H11NO2

>  <MolWeight> (2,354)
201.22124

>  <Cat> (2,354)
S5424

>  <Name> (2,354)
Carbaryl

>  <Synonyms> (2,354)
1-naphthyl methylcarbamate

>  <Target> (2,354)
Others

>  <Form> (2,354)
free base

>  <CAS> (2,354)
63-25-2

>  <URL> (2,354)
http://selleckchem.com/products/carbaryl.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/12251915142D

 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> (2,355)
2356

>  <Formula> (2,355)
C8H8O3

>  <MolWeight> (2,355)
152.14732

>  <Cat> (2,355)
S5425

>  <Name> (2,355)
Phenylglyoxal hydrate

>  <Synonyms> (2,355)
1-Phenylethanedione hydrate

>  <Target> (2,355)
Dehydrogenase

>  <Form> (2,355)
free base

>  <CAS> (2,355)
1075-06-5

>  <URL> (2,355)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/12251915142D

  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> (2,356)
2357

>  <Formula> (2,356)
C3H3BrO3

>  <MolWeight> (2,356)
166.95812

>  <Cat> (2,356)
S5426

>  <Name> (2,356)
Bromopyruvic acid

>  <Synonyms> (2,356)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (2,356)
Others

>  <Form> (2,356)
free base

>  <CAS> (2,356)
1113-59-3

>  <URL> (2,356)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5427 Alloxazine.cdx
csChFnd80/12251915142D

 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> (2,357)
2358

>  <Formula> (2,357)
C10H6N4O2

>  <MolWeight> (2,357)
214.18024

>  <Cat> (2,357)
S5427

>  <Name> (2,357)
Alloxazine

>  <Synonyms> (2,357)
Isoalloxazine

>  <Target> (2,357)
Adenosine Receptor

>  <Form> (2,357)
free base

>  <CAS> (2,357)
490-59-5

>  <URL> (2,357)
http://selleckchem.com/products/alloxazine.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,358)
2359

>  <Formula> (2,358)
C17H21ClN2S

>  <MolWeight> (2,358)
320.88004

>  <Cat> (2,358)
S5428

>  <Name> (2,358)
Promazine hydrochloride

>  <Synonyms> (2,358)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,358)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,358)
hydrochloride 

>  <CAS> (2,358)
53-60-1

>  <URL> (2,358)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5429 Diallyl sulfide.cdx
csChFnd80/12251915142D

  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> (2,359)
2360

>  <Formula> (2,359)
C6H10S

>  <MolWeight> (2,359)
114.2086

>  <Cat> (2,359)
S5429

>  <Name> (2,359)
Diallyl sulfide

>  <Synonyms> (2,359)
Allyl Sulfide

>  <Target> (2,359)
P450 (e.g. CYP17)

>  <Form> (2,359)
free base

>  <CAS> (2,359)
592-88-1

>  <URL> (2,359)
http://selleckchem.com/products/diallyl-sulfide.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/12251915142D

 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> (2,360)
2361

>  <Formula> (2,360)
C15H25NO3

>  <MolWeight> (2,360)
267.3639

>  <Cat> (2,360)
S5430

>  <Name> (2,360)
Metoprolol

>  <Synonyms> (2,360)
N/A

>  <Target> (2,360)
Adrenergic Receptor

>  <Form> (2,360)
free base

>  <CAS> (2,360)
51384-51-1

>  <URL> (2,360)
http://selleckchem.com/products/metoprolol.html

$$$$
S5431 L-Homoarginine hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,361)
2362

>  <Formula> (2,361)
C7H17ClN4O2

>  <MolWeight> (2,361)
224.68848

>  <Cat> (2,361)
S5431

>  <Name> (2,361)
L-Homoarginine hydrochloride

>  <Synonyms> (2,361)
N/A

>  <Target> (2,361)
phosphatase

>  <Form> (2,361)
hydrochloride 

>  <CAS> (2,361)
1483-01-8

>  <URL> (2,361)
http://selleckchem.com/products/l-homoarginine-hydrochloride.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/12251915142D

 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> (2,362)
2363

>  <Formula> (2,362)
C16H19Cl2N

>  <MolWeight> (2,362)
296.23476

>  <Cat> (2,362)
S5432

>  <Name> (2,362)
Dibenamine Hydrochloride

>  <Synonyms> (2,362)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (2,362)
Adrenergic Receptor

>  <Form> (2,362)
hydrochloride 

>  <CAS> (2,362)
55-43-6

>  <URL> (2,362)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5434 3-Methylpyrazole-5-carboxylic acid.cdx
csChFnd80/12251915142D

  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> (2,363)
2364

>  <Formula> (2,363)
C5H6N2O2

>  <MolWeight> (2,363)
126.11334

>  <Cat> (2,363)
S5434

>  <Name> (2,363)
AS057278

>  <Synonyms> (2,363)
3-Methylpyrazole-5-carboxylic acid
3-Methylpyrazole-5-carboxylic acid

>  <Target> (2,363)
Others

>  <Form> (2,363)
free base

>  <CAS> (2,363)
402-61-9

>  <URL> (2,363)
http://selleckchem.com/products/as057278.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/12251915142D

 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> (2,364)
2365

>  <Formula> (2,364)
C14H8Cl4

>  <MolWeight> (2,364)
318.02532

>  <Cat> (2,364)
S5437

>  <Name> (2,364)
4,4'-DDE

>  <Synonyms> (2,364)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (2,364)
Estrogen/progestogen Receptor

>  <Form> (2,364)
free base

>  <CAS> (2,364)
72-55-9

>  <URL> (2,364)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/12251915142D

 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> (2,365)
2366

>  <Formula> (2,365)
C12H9ClO2S

>  <MolWeight> (2,365)
252.71666

>  <Cat> (2,365)
S5438

>  <Name> (2,365)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (2,365)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (2,365)
HDAC

>  <Form> (2,365)
free base

>  <CAS> (2,365)
1623-93-4

>  <URL> (2,365)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/12251915142D

 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> (2,366)
2367

>  <Formula> (2,366)
C8H6BrN

>  <MolWeight> (2,366)
196.04394

>  <Cat> (2,366)
S5439

>  <Name> (2,366)
5-Bromoindole

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
GSK-3

>  <Form> (2,366)
free base

>  <CAS> (2,366)
10075-50-0

>  <URL> (2,366)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5441 1-Naphthyl phosphate potassium salt.cdx
csChFnd80/12251915142D

 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> (2,367)
2368

>  <Formula> (2,367)
C10H8KO4P

>  <MolWeight> (2,367)
262.240181

>  <Cat> (2,367)
S5441

>  <Name> (2,367)
1-Naphthyl phosphate potassium salt

>  <Synonyms> (2,367)
¦Á-Naphthyl acid phosphate monopotassium salt

>  <Target> (2,367)
phosphatase

>  <Form> (2,367)
potassium salt

>  <CAS> (2,367)
100929-85-9

>  <URL> (2,367)
http://selleckchem.com/products/1-naphthyl-phosphate-potassium-salt.html

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/12251915142D

 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> (2,368)
2369

>  <Formula> (2,368)
C7H5BrO3

>  <MolWeight> (2,368)
217.0168

>  <Cat> (2,368)
S5444

>  <Name> (2,368)
4-Bromo-3-hydroxybenzoic acid

>  <Synonyms> (2,368)
N/A

>  <Target> (2,368)
Decarboxylase

>  <Form> (2,368)
free base

>  <CAS> (2,368)
14348-38-0

>  <URL> (2,368)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/12251915142D

 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> (2,369)
2370

>  <Formula> (2,369)
C21H16N2O9S2

>  <MolWeight> (2,369)
504.48974

>  <Cat> (2,369)
S5445

>  <Name> (2,369)
AMI-1, free acid

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
Histone Methyltransferase

>  <Form> (2,369)
free base

>  <CAS> (2,369)
134-47-4

>  <URL> (2,369)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/12251915142D

 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> (2,370)
2371

>  <Formula> (2,370)
C20H14ClNO4

>  <MolWeight> (2,370)
367.78246

>  <Cat> (2,370)
S5452

>  <Name> (2,370)
Sanguinarine chloride

>  <Synonyms> (2,370)
N/A

>  <Target> (2,370)
phosphatase

>  <Form> (2,370)
chloride 

>  <CAS> (2,370)
5578-73-4

>  <URL> (2,370)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/12251915142D

 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
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>  <Mol_ID> (2,371)
2372

>  <Formula> (2,371)
C42H68O13

>  <MolWeight> (2,371)
780.98152

>  <Cat> (2,371)
S5454

>  <Name> (2,371)
Saikosaponin D

>  <Synonyms> (2,371)
N/A

>  <Target> (2,371)
ATPase

>  <Form> (2,371)
free base

>  <CAS> (2,371)
20874-52-6

>  <URL> (2,371)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,372)
2373

>  <Formula> (2,372)
C29H36O15

>  <MolWeight> (2,372)
624.58714

>  <Cat> (2,372)
S5458

>  <Name> (2,372)
Verbascoside

>  <Synonyms> (2,372)
Acteoside, Kusaginin

>  <Target> (2,372)
Immunology & Inflammation related

>  <Form> (2,372)
free base

>  <CAS> (2,372)
61276-17-3

>  <URL> (2,372)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/12251915142D

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>  <Mol_ID> (2,373)
2374

>  <Formula> (2,373)
C15H22O9

>  <MolWeight> (2,373)
346.32978

>  <Cat> (2,373)
S5459

>  <Name> (2,373)
Aucubin

>  <Synonyms> (2,373)
Rhinanthin

>  <Target> (2,373)
Immunology & Inflammation related

>  <Form> (2,373)
free base

>  <CAS> (2,373)
479-98-1

>  <URL> (2,373)
http://selleckchem.com/products/aucubin.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/12251915142D

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    4.8497    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    6.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680    2.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7307    3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    1.3067    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  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  2  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  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,374)
2375

>  <Formula> (2,374)
C26H35NO7

>  <MolWeight> (2,374)
473.5586

>  <Cat> (2,374)
S5472

>  <Name> (2,374)
Nafronyl oxalate salt

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
5-HT Receptor

>  <Form> (2,374)
oxalate 

>  <CAS> (2,374)
474972

>  <URL> (2,374)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/12251915142D

 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
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    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 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> (2,375)
2376

>  <Formula> (2,375)
C18H23ClN2

>  <MolWeight> (2,375)
302.84162

>  <Cat> (2,375)
S5485

>  <Name> (2,375)
Desipramine Hydrochloride

>  <Synonyms> (2,375)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,375)
5-HT Receptor

>  <Form> (2,375)
hydrochloride 

>  <CAS> (2,375)
 58-28-6

>  <URL> (2,375)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/12251915142D

 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> (2,376)
2377

>  <Formula> (2,376)
C10H24N4O4S

>  <MolWeight> (2,376)
296.38696

>  <Cat> (2,376)
S5496

>  <Name> (2,376)
Guanethidine Monosulfate

>  <Synonyms> (2,376)
N/A

>  <Target> (2,376)
Others

>  <Form> (2,376)
sulfate 

>  <CAS> (2,376)
645-43-2

>  <URL> (2,376)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/12251915142D

 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> (2,377)
2378

>  <Formula> (2,377)
C18H22N2S

>  <MolWeight> (2,377)
298.44568

>  <Cat> (2,377)
S5506

>  <Name> (2,377)
Vortioxetine

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
5-HT Receptor

>  <Form> (2,377)
free base

>  <CAS> (2,377)
508233-74-7

>  <URL> (2,377)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/12251915142D

 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> (2,378)
2379

>  <Formula> (2,378)
C22H21O2P

>  <MolWeight> (2,378)
348.374701

>  <Cat> (2,378)
S5511

>  <Name> (2,378)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (2,378)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(tripheny

>  <Target> (2,378)
AChR

>  <Form> (2,378)
free base

>  <CAS> (2,378)
1099-45-2

>  <URL> (2,378)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5519 4-Methylsalicylic acid.cdx
csChFnd80/12251915142D

 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> (2,379)
2380

>  <Formula> (2,379)
C8H8O3

>  <MolWeight> (2,379)
152.14732

>  <Cat> (2,379)
S5519

>  <Name> (2,379)
4-Methylsalicylic acid

>  <Synonyms> (2,379)
m-Cresotic acid,  2-Hydroxy-4-methylbenzoic acid, m-Cresotinic acid, 2-Hydroxy-p-toluic acid

>  <Target> (2,379)
Others

>  <Form> (2,379)
free base

>  <CAS> (2,379)
50-85-1

>  <URL> (2,379)
http://selleckchem.com/products/4-methylsalicylic-acid.html

$$$$
S5522 S-Trityl-L-cysteine.cdx
csChFnd80/12251915142D

 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
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    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
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  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> (2,380)
2381

>  <Formula> (2,380)
C22H21NO2S

>  <MolWeight> (2,380)
363.47264

>  <Cat> (2,380)
S5522

>  <Name> (2,380)
H-Cys(Trt)-OH

>  <Synonyms> (2,380)
L-Cys(Trt)-OH, H-L-Cys(Trt)-OH, S-Tritylcysteine

>  <Target> (2,380)
Kinesin

>  <Form> (2,380)
free base

>  <CAS> (2,380)
328542

>  <URL> (2,380)
http://selleckchem.com/products/h-cys-trt-oh.html

$$$$
S5529 Galangin.cdx
csChFnd80/12251915142D

 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
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    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6858    2.1032    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  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> (2,381)
2382

>  <Formula> (2,381)
C15H10O5

>  <MolWeight> (2,381)
270.2369

>  <Cat> (2,381)
S5529

>  <Name> (2,381)
Galangin

>  <Synonyms> (2,381)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,381)
P450 (e.g. CYP17)

>  <Form> (2,381)
free base

>  <CAS> (2,381)
548-83-4

>  <URL> (2,381)
http://selleckchem.com/products/galangin.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/12251915142D

 15 16  0  0  0  0  0  0  0  0999 V2000
    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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    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,382)
2383

>  <Formula> (2,382)
C12H10N2O

>  <MolWeight> (2,382)
198.2206

>  <Cat> (2,382)
S5543

>  <Name> (2,382)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (2,382)
Phenanthroline monohydrate

>  <Target> (2,382)
Others

>  <Form> (2,382)
hydrate 

>  <CAS> (2,382)
5144-89-8

>  <URL> (2,382)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/12251915142D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,383)
2384

>  <Formula> (2,383)
C24H26N4O5S

>  <MolWeight> (2,383)
482.55204

>  <Cat> (2,383)
S5552

>  <Name> (2,383)
Amenamevir

>  <Synonyms> (2,383)
ASP2151

>  <Form> (2,383)
free base

>  <CAS> (2,383)
841301-32-4

>  <URL> (2,383)
http://selleckchem.com/products/amenamevir.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/12251915142D

 31 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,384)
2385

>  <Formula> (2,384)
C15H38N2O9S

>  <MolWeight> (2,384)
422.53522

>  <Cat> (2,384)
S5556

>  <Name> (2,384)
(-)-Sparteine Sulfate

>  <Synonyms> (2,384)
N/A

>  <Target> (2,384)
Sodium Channel

>  <Form> (2,384)
sulfate pentahydrate

>  <CAS> (2,384)
1556278

>  <URL> (2,384)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/12251915142D

 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
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    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3  4  1  0  0  0  0
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  1  2  1  0  0  0  0
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  1  8  1  1  0  0  0
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M  END
>  <Mol_ID> (2,385)
2386

>  <Formula> (2,385)
C24H35ClO9

>  <MolWeight> (2,385)
502.9823

>  <Cat> (2,385)
S5566

>  <Name> (2,385)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,385)
N/A

>  <Target> (2,385)
SGLT

>  <Form> (2,385)
monohydrate

>  <CAS> (2,385)
960404-48-2

>  <URL> (2,385)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/12251915142D

 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
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    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
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  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,386)
2387

>  <Formula> (2,386)
C7H4O6

>  <MolWeight> (2,386)
184.10306

>  <Cat> (2,386)
S5579

>  <Name> (2,386)
Chelidonic acid

>  <Synonyms> (2,386)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (2,386)
Immunology & Inflammation related

>  <Form> (2,386)
free base

>  <CAS> (2,386)
99-32-1

>  <URL> (2,386)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/12251915142D

 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
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    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
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    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,387)
2388

>  <Formula> (2,387)
C9H14ClN3O5

>  <MolWeight> (2,387)
279.67756

>  <Cat> (2,387)
S5582

>  <Name> (2,387)
Cytarabine hydrochloride

>  <Synonyms> (2,387)
N/A

>  <Target> (2,387)
DNA/RNA Synthesis

>  <Form> (2,387)
hydrochloride 

>  <CAS> (2,387)
69-74-9

>  <URL> (2,387)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
UM-164.cdx
csChFnd80/12251915142D

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,388)
2389

>  <Formula> (2,388)
C30H31F3N8O3S

>  <MolWeight> (2,388)
640.6791496

>  <Cat> (2,388)
S8706

>  <Name> (2,388)
UM-164

>  <Synonyms> (2,388)
N/A

>  <Target> (2,388)
Src,p38 MAPK

>  <Form> (2,388)
free base

>  <CAS> (2,388)
903564-48-7

>  <URL> (2,388)
http://selleckchem.com/products/um-164.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/12251915142D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,389)
2390

>  <Formula> (2,389)
C6H8N2O2S

>  <MolWeight> (2,389)
172.20492

>  <Cat> (2,389)
S4998

>  <Name> (2,389)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,389)
Orthanilamide

>  <Target> (2,389)
DHPS

>  <CAS> (2,389)
3306-62-5

>  <URL> (2,389)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/12251915142D

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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,390)
2391

>  <Formula> (2,390)
C28H23ClF3N7O

>  <MolWeight> (2,390)
565.9767296

>  <Cat> (2,390)
S5205

>  <Name> (2,390)
Nilotinib hydrochloride

>  <Synonyms> (2,390)
AMN-107 HCl

>  <Target> (2,390)
Bcr-Abl

>  <Form> (2,390)
hydrochloride 

>  <CAS> (2,390)
923288-95-3

>  <URL> (2,390)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/12251915142D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,391)
2392

>  <Formula> (2,391)
C20H24FNO6S

>  <MolWeight> (2,391)
425.4710632

>  <Cat> (2,391)
S5239

>  <Name> (2,391)
Paroxetine mesylate

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
5-HT Receptor

>  <Form> (2,391)
Mesylate

>  <CAS> (2,391)
217797-14-3

>  <URL> (2,391)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/12251915142D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
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 31 34  2  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,392)
2393

>  <Formula> (2,392)
C22H23ClN4O7S

>  <MolWeight> (2,392)
522.95862

>  <Cat> (2,392)
S5240

>  <Name> (2,392)
lenvatinib Mesylate

>  <Synonyms> (2,392)
N/A

>  <Target> (2,392)
VEGFR

>  <Form> (2,392)
Mesylate

>  <CAS> (2,392)
 857890-39-2

>  <URL> (2,392)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5265 TBB.cdx
csChFnd80/12251915142D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  8  1  1  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,393)
2394

>  <Formula> (2,393)
C6HBr4N3

>  <MolWeight> (2,393)
434.70824

>  <Cat> (2,393)
S5265

>  <Name> (2,393)
TBB

>  <Synonyms> (2,393)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (2,393)
Casein Kinase

>  <CAS> (2,393)
17374-26-4

>  <URL> (2,393)
http://selleckchem.com/products/tbb.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/12251915142D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,394)
2395

>  <Formula> (2,394)
C22H28FN4O6P

>  <MolWeight> (2,394)
494.4530842

>  <Cat> (2,394)
S5272

>  <Name> (2,394)
Toceranib phosphate

>  <Synonyms> (2,394)
SU11654

>  <Target> (2,394)
PDGFR¦Â

>  <Form> (2,394)
phosphate 

>  <CAS> (2,394)
874819-74-6

>  <URL> (2,394)
http://selleckchem.com/products/.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,395)
2396

>  <Formula> (2,395)
C19H20N2O3

>  <MolWeight> (2,395)
324.3737

>  <Cat> (2,395)
S5326

>  <Name> (2,395)
Dolasetron

>  <Synonyms> (2,395)
MDL-73147

>  <Target> (2,395)
5-HT3

>  <Form> (2,395)
free base

>  <CAS> (2,395)
115956-12-2

>  <URL> (2,395)
http://selleckchem.com/products/.html

$$$$
S5357 Safinamide.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,396)
2397

>  <Formula> (2,396)
C17H19FN2O2

>  <MolWeight> (2,396)
302.3433632

>  <Cat> (2,396)
S5357

>  <Name> (2,396)
Safinamide

>  <Synonyms> (2,396)
EMD-1195686, PNU-15774E

>  <Target> (2,396)
MAO

>  <Form> (2,396)
free base

>  <CAS> (2,396)
133865-89-1

>  <URL> (2,396)
http://selleckchem.com/products/safinamide.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,397)
2398

>  <Formula> (2,397)
C23H22ClN5O3

>  <MolWeight> (2,397)
451.90548

>  <Cat> (2,397)
S5388

>  <Name> (2,397)
Betrixaban

>  <Synonyms> (2,397)
PRT054021

>  <Target> (2,397)
factor Xa(fXa)

>  <Form> (2,397)
free base

>  <CAS> (2,397)
330942-05-7

>  <URL> (2,397)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,398)
2399

>  <Formula> (2,398)
C27H26ClN5O7

>  <MolWeight> (2,398)
567.97764

>  <Cat> (2,398)
S5389

>  <Name> (2,398)
Betrixaban maleate

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
factor Xa?(fXa)

>  <Form> (2,398)
maleate

>  <CAS> (2,398)
936539-80-9

>  <URL> (2,398)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,399)
2400

>  <Formula> (2,399)
C25H30N4O9S2

>  <MolWeight> (2,399)
594.6571

>  <Cat> (2,399)
S5411

>  <Name> (2,399)
Sultamicillin

>  <Form> (2,399)
free base

>  <CAS> (2,399)
76497-13-7

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/12251915142D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,400)
2401

>  <Formula> (2,400)
C22H25ClO7

>  <MolWeight> (2,400)
436.8827

>  <Cat> (2,400)
S5413

>  <Name> (2,400)
Ertugliflozin

>  <Synonyms> (2,400)
PF-04971729?

>  <Target> (2,400)
SGLT2

>  <Form> (2,400)
free base

>  <CAS> (2,400)
1210344-57-2

>  <URL> (2,400)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/12251915142D

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BTK

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2095393-15-8

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

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csChFnd80/12251915142D

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free base

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1923833-60-6

>  <URL> (2,402)
http://selleckchem.com/products/.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/12251915142D

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GPR55

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free base

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834903-43-4

>  <URL> (2,403)
http://selleckchem.com/products/.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/12251915142D

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hydrochloride 

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1786-81-8

>  <URL> (2,404)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,405)
2406

>  <Formula> (2,405)
C34H48N2O10S

>  <MolWeight> (2,405)
676.81732

>  <Cat> (2,405)
S5493

>  <Name> (2,405)
Atropine sulfate

>  <Synonyms> (2,405)
Sulfatropinol

>  <Target> (2,405)
Muscarinic AChR

>  <Form> (2,405)
sulfate 

>  <CAS> (2,405)
 55-48-1

>  <URL> (2,405)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/12251915142D

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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,406)
2407

>  <Formula> (2,406)
C10H7N3O4S

>  <MolWeight> (2,406)
265.24528

>  <Cat> (2,406)
S5394

>  <Name> (2,406)
 Tizoxanide

>  <Target> (2,406)
HCV Protease

>  <Form> (2,406)
free base

>  <CAS> (2,406)
173903-47-4

>  <URL> (2,406)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/12251915142D

 38 38  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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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 27  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,407)
2408

>  <Formula> (2,407)
C25H34N4O9

>  <MolWeight> (2,407)
534.55886

>  <Cat> (2,407)
S5647

>  <Name> (2,407)
Emedastine Difumarate

>  <Synonyms> (2,407)
Rapimine, Emedastine fumarate

>  <Target> (2,407)
Histamine Receptor

>  <CAS> (2,407)
87233-62-3

>  <URL> (2,407)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,408)
2409

>  <Formula> (2,408)
C17H14N2O6S

>  <MolWeight> (2,408)
374.36786

>  <Cat> (2,408)
S5648

>  <Name> (2,408)
 Iguratimod

>  <Synonyms> (2,408)
T-614

>  <Target> (2,408)
Immunology & Inflammation related

>  <Form> (2,408)
free base

>  <CAS> (2,408)
123663-49-0

>  <URL> (2,408)
http://selleckchem.com/products/iguratimod.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/12251915142D

 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> (2,409)
2410

>  <Formula> (2,409)
C44H44CaN2O8S4

>  <MolWeight> (2,409)
897.16676

>  <Cat> (2,409)
S5712

>  <Name> (2,409)
Zofenopril calcium

>  <Form> (2,409)
calcium salt

>  <CAS> (2,409)
81938-43-4 

$$$$
CCT245737.cdx
csChFnd80/12251915142D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,410)
2411

>  <Formula> (2,410)
C16H16F3N7O

>  <MolWeight> (2,410)
379.3397496

>  <Cat> (2,410)
S8253

>  <Name> (2,410)
CCT245737 

>  <Synonyms> (2,410)
N/A

>  <Target> (2,410)
Chk

>  <Form> (2,410)
free base

>  <CAS> (2,410)
1489389-18-5

>  <URL> (2,410)
http://www.selleckchem.com/products/cct245737.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,411)
2412

>  <Formula> (2,411)
C9H8ClN5S

>  <MolWeight> (2,411)
253.71132

>  <Cat> (2,411)
S5537

>  <Name> (2,411)
Tizanidine

>  <CAS> (2,411)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,412)
2413

>  <Formula> (2,412)
C25H40ClN3O8

>  <MolWeight> (2,412)
546.0534

>  <Cat> (2,412)
S5540

>  <Name> (2,412)
Landiolol hydrochloride

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
others

>  <Form> (2,412)
hydrochloride 

>  <CAS> (2,412)
144481-98-1

>  <URL> (2,412)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/12251915142D

 12 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,413)
2414

>  <Formula> (2,413)
C7H5N3O2

>  <MolWeight> (2,413)
163.1335

>  <Cat> (2,413)
S5542

>  <Name> (2,413)
7-Nitroindazole

>  <Synonyms> (2,413)
N/A

>  <Target> (2,413)
neuronal?nitric oxide synthase

>  <Form> (2,413)
free base

>  <CAS> (2,413)
2942-42-9

>  <URL> (2,413)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,414)
2415

>  <Formula> (2,414)
C21H25NO4

>  <MolWeight> (2,414)
355.4275

>  <Cat> (2,414)
S5559

>  <Name> (2,414)
Tetrahydropalmatine

>  <Form> (2,414)
free base

>  <CAS> (2,414)
2934-97-6

$$$$
S5560 Midecamycin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,415)
2416

>  <Formula> (2,415)
C41H67NO15

>  <MolWeight> (2,415)
813.96838

>  <Cat> (2,415)
S5560

>  <Name> (2,415)
Midecamycin

>  <Form> (2,415)
free base

>  <CAS> (2,415)
35457-80-8

$$$$
S5621 Cilastatin.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,416)
2417

>  <Formula> (2,416)
C16H26N2O5S

>  <MolWeight> (2,416)
358.45304

>  <Cat> (2,416)
S5621

>  <Name> (2,416)
Cilastatin

>  <Form> (2,416)
free base

>  <CAS> (2,416)
82009-34-5

$$$$
S5623 Bedaquiline.cdx
csChFnd80/12251915142D

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M  END
>  <Mol_ID> (2,417)
2418

>  <Formula> (2,417)
C32H31BrN2O2

>  <MolWeight> (2,417)
555.50474

>  <Cat> (2,417)
S5623

>  <Name> (2,417)
Bedaquiline

>  <Synonyms> (2,417)
TMC207; R207910

>  <Target> (2,417)
tuberculosis

>  <Form> (2,417)
free base

>  <CAS> (2,417)
843663-66-1

>  <URL> (2,417)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,418)
2419

>  <Formula> (2,418)
C30H34N8O3

>  <MolWeight> (2,418)
554.64276

>  <Cat> (2,418)
S8724

>  <Name> (2,418)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,418)
free base

>  <CAS> (2,418)
1903008-80-9

$$$$
S5255 Nicardipine.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,419)
2420

>  <Formula> (2,419)
C26H29N3O6

>  <MolWeight> (2,419)
479.52496

>  <Cat> (2,419)
S5255

>  <Name> (2,419)
Nicardipine

>  <Synonyms> (2,419)
YC-93

>  <Target> (2,419)
Others

>  <CAS> (2,419)
55985-32-5

>  <URL> (2,419)
http://selleckchem.com/products/.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,420)
2421

>  <Formula> (2,420)
C35H49N11O9S2

>  <MolWeight> (2,420)
831.96186

>  <Cat> (2,420)
P1011

>  <Name> (2,420)
Eptifibatide Acetate

>  <Form> (2,420)
Acetate

>  <CAS> (2,420)
148031-34-9

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,421)
2422

>  <Formula> (2,421)
C43H67N11O12S2

>  <MolWeight> (2,421)
994.18858

>  <Cat> (2,421)
P1025

>  <Name> (2,421)
Atosiban Acetate

>  <Form> (2,421)
Acetate

>  <CAS> (2,421)
90779-69-4

>  <URL> (2,421)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/12251915152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4528    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,422)
2423

>  <Formula> (2,422)
C17H21Cl2N3O3

>  <MolWeight> (2,422)
386.27294

>  <Cat> (2,422)
S2106

>  <Name> (2,422)
Azasetron HCl

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
5-HT Receptor

>  <Form> (2,422)
HCl

>  <CAS> (2,422)
123040-16-4

>  <URL> (2,422)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,423)
2424

>  <Formula> (2,423)
C22H24N2O7S

>  <MolWeight> (2,423)
460.50016

>  <Cat> (2,423)
S8034

>  <Name> (2,423)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,423)
N/A

>  <Target> (2,423)
PDE

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
608141-41-9

>  <URL> (2,423)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,424)
2425

>  <Formula> (2,424)
C31H40ClN7O8S2

>  <MolWeight> (2,424)
738.2744

>  <Cat> (2,424)
S7280

>  <Name> (2,424)
Edoxaban

>  <Synonyms> (2,424)
DU-176b

>  <Target> (2,424)
Factor Xa

>  <Form> (2,424)
Tosylate hydrate

>  <CAS> (2,424)
1229194-11-9

>  <URL> (2,424)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/12251915152D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,425)
2426

>  <Formula> (2,425)
C8H6N2O

>  <MolWeight> (2,425)
146.14604

>  <Cat> (2,425)
S9360

>  <Name> (2,425)
4-Hydroxyquinazoline

>  <Form> (2,425)
free base

>  <CAS> (2,425)
491-36-1

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,426)
2427

>  <Formula> (2,426)
C15H10O4

>  <MolWeight> (2,426)
254.2375

>  <Cat> (2,426)
S9378

>  <Name> (2,426)
4',5-Dihydroxyflavone

>  <Form> (2,426)
free base

>  <CAS> (2,426)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/12251915152D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,427)
2428

>  <Formula> (2,427)
C15H24N2O2

>  <MolWeight> (2,427)
264.36326

>  <Cat> (2,427)
S9384

>  <Name> (2,427)
Sophocarpine Monohydrate

>  <Form> (2,427)
free base

>  <CAS> (2,427)
 145572-44-7

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/12251915152D

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 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> (2,428)
2429

>  <Formula> (2,428)
C24H26O7

>  <MolWeight> (2,428)
426.45904

>  <Cat> (2,428)
S9392

>  <Name> (2,428)
Praeruptorin B

>  <CAS> (2,428)
81740-07-0

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/12251915152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1  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
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 14 15  1  0  0  0  0
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 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,429)
2430

>  <Formula> (2,429)
C22H28N2O4

>  <MolWeight> (2,429)
384.46872

>  <Cat> (2,429)
S9400

>  <Name> (2,429)
Rhynchophylline

>  <Form> (2,429)
free base

>  <CAS> (2,429)
76-66-4

$$$$
S9414 Cyasterone.cdx
csChFnd80/12251915152D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.3112    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3112    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6231    6.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    6.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2402    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    8.5639    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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 14 16  1  0  0  0  0
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 16 38  1  1  0  0  0
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 28 25  1  6  0  0  0
 26 29  1  1  0  0  0
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 32 36  2  0  0  0  0
 32 34  1  0  0  0  0
  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,430)
2431

>  <Formula> (2,430)
C29H44O8

>  <MolWeight> (2,430)
520.65486

>  <Cat> (2,430)
S9414

>  <Name> (2,430)
Cyasterone

>  <Form> (2,430)
free base

>  <CAS> (2,430)
17086-76-9

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/12251915152D

 55 58  0  0  0  0  0  0  0  0999 V2000
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    4.8418   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    8.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 51 52  2  0  0  0  0
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M  END
>  <Mol_ID> (2,431)
2432

>  <Formula> (2,431)
C37H44Cl2N2O14

>  <MolWeight> (2,431)
811.65626

>  <Cat> (2,431)
S9424

>  <Name> (2,431)
Liensinine diperchlorate

>  <Form> (2,431)
free base

>  <CAS> (2,431)
5088-90-4

$$$$
S9427 Tabersonine.cdx
csChFnd80/12251915152D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  2 26  1  6  0  0  0
  3  8  2  0  0  0  0
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  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
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  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
 10 18  1  0  0  0  0
 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> (2,432)
2433

>  <Formula> (2,432)
C21H24N2O2

>  <MolWeight> (2,432)
336.42746

>  <Cat> (2,432)
S9427

>  <Name> (2,432)
Tabersonine

>  <Form> (2,432)
free base

>  <CAS> (2,432)
4429-63-4

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/12251915152D

 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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  4 10  2  0  0  0  0
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  7 11  2  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 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> (2,433)
2434

>  <Formula> (2,433)
C22H34O3

>  <MolWeight> (2,433)
346.50356

>  <Cat> (2,433)
S9432

>  <Name> (2,433)
Ginkgolic Acid

>  <Form> (2,433)
free base

>  <CAS> (2,433)
22910-60-7

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/12251915152D

 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
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    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8433    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8353    3.9004    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  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> (2,434)
2435

>  <Formula> (2,434)
C22H26O6

>  <MolWeight> (2,434)
386.43824

>  <Cat> (2,434)
S9436

>  <Name> (2,434)
Pinoresinol dimethyl ether

>  <Form> (2,434)
free base

>  <CAS> (2,434)
29106-36-3

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/12251915152D

 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
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8892    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5384    3.8198    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  6  0  0  0
  2  6  1  0  0  0  0
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  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
 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
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 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> (2,435)
2436

>  <Formula> (2,435)
C20H30O2

>  <MolWeight> (2,435)
302.451

>  <Cat> (2,435)
S9439

>  <Name> (2,435)
Kaurenoic acid

>  <CAS> (2,435)
6730-83-2

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/12251915152D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    5.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    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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 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
2437

>  <Formula> (2,436)
C29H39NO9

>  <MolWeight> (2,436)
545.62126

>  <Cat> (2,436)
S9015

>  <Name> (2,436)
Homoharringtonine

>  <CAS> (2,436)
26833-87-4

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/12251915152D

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.2368    0.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 18  2  0  0  0  0
  6 19  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,437)
2438

>  <Formula> (2,437)
C18H14O3

>  <MolWeight> (2,437)
278.30196

>  <Cat> (2,437)
S9020

>  <Name> (2,437)
Dihydrotanshinone I

>  <Form> (2,437)
free base

>  <CAS> (2,437)
87205-99-0

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/12251915152D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    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  1  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
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  3 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 27  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
2439

>  <Formula> (2,438)
C38H46O8

>  <MolWeight> (2,438)
630.76704

>  <Cat> (2,438)
S9031

>  <Name> (2,438)
Gambogenic acid

>  <Form> (2,438)
free base

>  <CAS> (2,438)
173932-75-7

$$$$

csChFnd80/12251915152D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    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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  1 10  1  0  0  0  0
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 16  8  1  0  0  0  0
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 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,439)
2440

>  <Formula> (2,439)
C22H36O3

>  <MolWeight> (2,439)
348.51944

>  <Cat> (2,439)
S9033

>  <Name> (2,439)
Incensole acetate

>  <Form> (2,439)
free base

>  <CAS> (2,439)
34701-53-6

$$$$
S9039 Albiflorin.cdx
csChFnd80/12251915152D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8600    9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,440)
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S9039

>  <Name> (2,440)
Albiflorin

>  <Form> (2,440)
free base

>  <CAS> (2,440)
39011-90-0

$$$$
S9045 Triptophenolide.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,441)
2442

>  <Formula> (2,441)
C20H24O3

>  <MolWeight> (2,441)
312.40276

>  <Cat> (2,441)
S9045

>  <Name> (2,441)
Triptophenolide

>  <Form> (2,441)
free base

>  <CAS> (2,441)
74285-86-2

$$$$
S9050 Boldine.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,442)
2443

>  <Formula> (2,442)
C19H21NO4

>  <MolWeight> (2,442)
327.37434

>  <Cat> (2,442)
S9050

>  <Name> (2,442)
Boldine

>  <Form> (2,442)
free base

>  <CAS> (2,442)
476-70-0

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,443)
2444

>  <Formula> (2,443)
C26H22O10

>  <MolWeight> (2,443)
494.44688

>  <Cat> (2,443)
S9055

>  <Name> (2,443)
Salvianolic acid A

>  <Form> (2,443)
free base

>  <CAS> (2,443)
96574-01-5

$$$$
S9063 Harringtonine.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,444)
2445

>  <Formula> (2,444)
C28H37NO9

>  <MolWeight> (2,444)
531.59468

>  <Cat> (2,444)
S9063

>  <Name> (2,444)
Harringtonine

>  <Form> (2,444)
free base

>  <CAS> (2,444)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/12251915152D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,445)
2446

>  <Formula> (2,445)
C21H24O10

>  <MolWeight> (2,445)
436.40926

>  <Cat> (2,445)
S9064

>  <Name> (2,445)
Trilobatin

>  <CAS> (2,445)
4192-90-9

$$$$
S9065 Songorine.cdx
csChFnd80/12251915152D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 30  1  6  0  0  0
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 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,446)
2447

>  <Formula> (2,446)
C22H31NO3

>  <MolWeight> (2,446)
357.48644

>  <Cat> (2,446)
S9065

>  <Name> (2,446)
Songorine

>  <Form> (2,446)
free base

>  <CAS> (2,446)
509-24-0

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/12251915152D

 26 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
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M  END
>  <Mol_ID> (2,447)
2448

>  <Formula> (2,447)
C20H20ClNO4

>  <MolWeight> (2,447)
373.8301

>  <Cat> (2,447)
S9069

>  <Name> (2,447)
Jatrorrhizine chloride

>  <CAS> (2,447)
6681-15-8

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/12251915152D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,448)
2449

>  <Formula> (2,448)
C21H20O6

>  <MolWeight> (2,448)
368.3799

>  <Cat> (2,448)
S9080

>  <Name> (2,448)
Anhydroicaritin

>  <Form> (2,448)
free base

>  <CAS> (2,448)
118525-40-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/12251915152D

 89 98  0  0  0  0  0  0  0  0999 V2000
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   12.0900   12.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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129741-57-7

$$$$
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free base

>  <CAS> (2,450)
20183-47-5

$$$$
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csChFnd80/12251915152D

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free base

>  <CAS> (2,451)
88273

$$$$
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>  <Formula> (2,452)
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>  <MolWeight> (2,452)
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>  <Cat> (2,452)
S9090

>  <Name> (2,452)
Corilagin

>  <Form> (2,452)
free base

>  <CAS> (2,452)
23094-69-1

$$$$
S9102 Magnolin.cdx
csChFnd80/12251915152D

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2454

>  <Formula> (2,453)
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>  <MolWeight> (2,453)
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>  <Cat> (2,453)
S9102

>  <Name> (2,453)
Magnolin

>  <CAS> (2,453)
31008-18-1

$$$$
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M  END
>  <Mol_ID> (2,458)
2459

>  <Formula> (2,458)
C30H32O12

>  <MolWeight> (2,458)
584.56788

>  <Cat> (2,458)
S9149

>  <Name> (2,458)
Benzoylpaeoniflorin

>  <CAS> (2,458)
38642-49-8

$$$$
S9152 Epiberberine.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,459)
2460

>  <Formula> (2,459)
C20H18NO4+

>  <MolWeight> (2,459)
336.36122

>  <Cat> (2,459)
S9152

>  <Name> (2,459)
Epiberberine

>  <Form> (2,459)
free base

>  <CAS> (2,459)
1816598

$$$$
S9154 Chelidonine.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,460)
2461

>  <Formula> (2,460)
C20H19NO5

>  <MolWeight> (2,460)
353.36856

>  <Cat> (2,460)
S9154

>  <Name> (2,460)
Chelidonine

>  <Form> (2,460)
free base

>  <CAS> (2,460)
476-32-4

$$$$
S9162 Rubimaillin.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,461)
2462

>  <Formula> (2,461)
C17H16O4

>  <MolWeight> (2,461)
284.30654

>  <Cat> (2,461)
S9162

>  <Name> (2,461)
Rubimaillin

>  <CAS> (2,461)
55481-88-4

$$$$
S9170 Engeletin.cdx
csChFnd80/12251915152D

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Engeletin

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free base

>  <CAS> (2,462)
572-31-6

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/12251915152D

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C11H6O4

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S9174

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Xanthotoxol

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free base

>  <CAS> (2,463)
2009-24-7

$$$$
S9176 Pimpinellin.cdx
csChFnd80/12251915152D

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C13H10O5

>  <MolWeight> (2,464)
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>  <Cat> (2,464)
S9176

>  <Name> (2,464)
Pimpinellin

>  <CAS> (2,464)
131-12-4

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/12251915152D

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2466

>  <Formula> (2,465)
C25H30N2O8

>  <MolWeight> (2,465)
486.5143

>  <Cat> (2,465)
S9179

>  <Name> (2,465)
Catharanthine hemitartrate

>  <Form> (2,465)
free base

>  <CAS> (2,465)
4168-17-6

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,466)
2467

>  <Formula> (2,466)
C20H24ClNO4

>  <MolWeight> (2,466)
377.86186

>  <Cat> (2,466)
S9188

>  <Name> (2,466)
Magnoflorinechloride

>  <Form> (2,466)
free base

>  <CAS> (2,466)
6681-18-1

$$$$
S9189 Oroxin A.cdx
csChFnd80/12251915152D

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$$$$
S9198 Obtusifolin.cdx
csChFnd80/12251915152D

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20243-59-8

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103548-82-9

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S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,473)
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>  <Formula> (2,473)
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>  <MolWeight> (2,473)
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>  <Cat> (2,473)
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>  <Name> (2,473)
Dehydroandrographolide Succinate

>  <Form> (2,473)
free base

>  <CAS> (2,473)
786593-06-4

$$$$
S9231 Schisanhenol.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,474)
2475

>  <Formula> (2,474)
C23H30O6

>  <MolWeight> (2,474)
402.4807

>  <Cat> (2,474)
S9231

>  <Name> (2,474)
Schisanhenol

>  <Form> (2,474)
free base

>  <CAS> (2,474)
69363-14-0

$$$$
S9234 Schaftoside.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,475)
2476

>  <Formula> (2,475)
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>  <MolWeight> (2,475)
564.49212

>  <Cat> (2,475)
S9234

>  <Name> (2,475)
Schaftoside

>  <CAS> (2,475)
51938-32-0

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/12251915152D

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csChFnd80/12251915152D

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4261-42-1

$$$$
S9249 Securinine.cdx
csChFnd80/12251915152D

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5610-40-2

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/12251915152D

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>  <Cat> (2,479)
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free base

>  <CAS> (2,479)
24502-78-1

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/12251915152D

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>  <Cat> (2,480)
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(+)-Isocorynoline

>  <Form> (2,480)
free base

>  <CAS> (2,480)
475-67-2

$$$$
S9260 Nodakenin.cdx
csChFnd80/12251915152D

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30861-27-9

$$$$
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M  END
>  <Mol_ID> (2,486)
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>  <Formula> (2,486)
C23H23N3O5

>  <MolWeight> (2,486)
421.44582

>  <Cat> (2,486)
S9321

>  <Name> (2,486)
Topotecan

>  <Form> (2,486)
free base

>  <CAS> (2,486)
123948-87-8

$$$$
S9326 Scopolamine.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,487)
2488

>  <Formula> (2,487)
C17H21NO4

>  <MolWeight> (2,487)
303.35294

>  <Cat> (2,487)
S9326

>  <Name> (2,487)
Scopolamine

>  <Form> (2,487)
free base

>  <CAS> (2,487)
51-34-3

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/12251915152D

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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,488)
2489

>  <Formula> (2,488)
C18H19Cl2NS

>  <MolWeight> (2,488)
352.32116

>  <Cat> (2,488)
S5399

>  <Name> (2,488)
Chlorprothixene hydrochloride

>  <Target> (2,488)
AmpC Beta-Lactamase

>  <Form> (2,488)
free base

>  <CAS> (2,488)
6469-93-8

>  <URL> (2,488)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/12251915152D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,489)
2490

>  <Formula> (2,489)
C19H17N2NaO4S

>  <MolWeight> (2,489)
392.40405

>  <Cat> (2,489)
S5418

>  <Name> (2,489)
Parecoxib Sodium

>  <Target> (2,489)
calcium channel

>  <Form> (2,489)
free base

>  <CAS> (2,489)
198470-85-8

>  <URL> (2,489)
http://selleckchem.com/products/.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,490)
2491

>  <Formula> (2,490)
C24H26N6O3

>  <MolWeight> (2,490)
446.50164

>  <Cat> (2,490)
S5581

>  <Name> (2,490)
Olmesartan

>  <Target> (2,490)
Angiotensin Receptor

>  <Form> (2,490)
free base

>  <CAS> (2,490)
144689-24-7

>  <URL> (2,490)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/12251915152D

 27 31  0  0  0  0  0  0  0  0999 V2000
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242478-37-1

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/12251915152D

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7-Hydroxy-4-chromone

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free base

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59887-89-7

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

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/12251915152D

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>  <Formula> (2,493)
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>  <Name> (2,493)
Amsacrine hydrochloride

>  <Target> (2,493)
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>  <Form> (2,493)
free base

>  <CAS> (2,493)
54301-15-4

>  <URL> (2,493)
http://selleckchem.com/products/.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/12251915152D

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>  <Formula> (2,494)
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>  <MolWeight> (2,494)
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>  <Cat> (2,494)
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>  <Name> (2,494)
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>  <Target> (2,494)
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>  <Form> (2,494)
free base

>  <CAS> (2,494)
170098-38-1 

>  <URL> (2,494)
http://selleckchem.com/products/.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/12251915152D

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Valbenazine tosylate

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free base

>  <CAS> (2,495)
1639208-54-0

$$$$
S5539 Olprinone.cdx
csChFnd80/12251915152D

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>  <Formula> (2,496)
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>  <MolWeight> (2,496)
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S5539

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Olprinone

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Phosphodiesterase (PDE)

>  <Form> (2,496)
free base

>  <CAS> (2,496)
106730-54-5

>  <URL> (2,496)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,497)
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>  <Cat> (2,497)
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>  <Name> (2,497)
Ethyl caffeate

>  <Target> (2,497)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (2,497)
102-37-4

>  <URL> (2,497)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/12251915152D

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A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,498)
2499

>  <Formula> (2,498)
C24H29N2O8PR

>  <MolWeight> (2,498)
504.469421

>  <Cat> (2,498)
S5703

>  <Name> (2,498)
Carvedilol Phosphate

>  <Target> (2,498)
Others

>  <Form> (2,498)
free base

>  <CAS> (2,498)
610309-89-2 

>  <URL> (2,498)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,499)
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>  <Formula> (2,499)
C12H18ClNOS

>  <MolWeight> (2,499)
259.79542

>  <Cat> (2,499)
S5287

>  <Name> (2,499)
Tiletamine Hydrochloride

>  <Target> (2,499)
ER-alpha

>  <CAS> (2,499)
14176-50-2

>  <URL> (2,499)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,500)
2501

>  <Formula> (2,500)
C25H33Cl2N5O2

>  <MolWeight> (2,500)
506.46782

>  <Cat> (2,500)
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>  <Name> (2,500)
Nefazodone hydrochloride

>  <Target> (2,500)
5-HT Receptor

>  <Form> (2,500)
free base

>  <CAS> (2,500)
82752-99-6

>  <URL> (2,500)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,501)
2502

>  <Formula> (2,501)
C10H14O2

>  <MolWeight> (2,501)
166.21696

>  <Cat> (2,501)
S4997

>  <Name> (2,501)
4-Butylresorcinol

>  <Target> (2,501)
Tyrosinase

>  <CAS> (2,501)
18979-61-8

>  <URL> (2,501)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,502)
2503

>  <Formula> (2,502)
C14H14N2O

>  <MolWeight> (2,502)
226.27376

>  <Cat> (2,502)
S5416

>  <Name> (2,502)
Metyrapone

>  <Target> (2,502)
"Cytochrome P450
Autophagy"

>  <Form> (2,502)
free base

>  <CAS> (2,502)
54-36-4

>  <URL> (2,502)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,503)
2504

>  <Formula> (2,503)
C34H24N6Na4O16S4

>  <MolWeight> (2,503)
992.80404

>  <Cat> (2,503)
S5609

>  <Name> (2,503)
Chicago Sky Blue 6B

>  <Target> (2,503)
Others

>  <Form> (2,503)
free base

>  <CAS> (2,503)
259444

>  <URL> (2,503)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/12251915152D

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M  END
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>  <Formula> (2,504)
C14H9N4NaO5

>  <MolWeight> (2,504)
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>  <Cat> (2,504)
S5478

>  <Name> (2,504)
Dantrolene sodium

>  <Synonyms> (2,504)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (2,504)
calcium channel

>  <Form> (2,504)
free base

>  <CAS> (2,504)
14663-23-1

>  <URL> (2,504)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,505)
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>  <Formula> (2,505)
C17H26N2O

>  <MolWeight> (2,505)
274.40114

>  <Cat> (2,505)
S5504

>  <Name> (2,505)
Ropivacaine

>  <Target> (2,505)
Potassium Channel

>  <CAS> (2,505)
84057-95-4

>  <URL> (2,505)
http://selleckchem.com/products/.html

$$$$
S5704 Myclobutanil.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,506)
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>  <Formula> (2,506)
C15H17ClN4

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288.77528

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S5704

>  <Name> (2,506)
Myclobutanil

>  <Target> (2,506)
Fungal

>  <Form> (2,506)
free base

>  <CAS> (2,506)
88671-89-0

>  <URL> (2,506)
http://selleckchem.com/products/.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,507)
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>  <Formula> (2,507)
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>  <MolWeight> (2,507)
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>  <Cat> (2,507)
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>  <Name> (2,507)
Ambroxol

>  <Target> (2,507)
Others

>  <CAS> (2,507)
18683-91-5

>  <URL> (2,507)
http://selleckchem.com/products/.html

$$$$
S9024 AKBA.cdx
csChFnd80/12251915152D

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>  <Formula> (2,508)
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>  <Cat> (2,508)
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>  <Name> (2,508)
AKBA

>  <CAS> (2,508)
67416-61-9

$$$$
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csChFnd80/12251915152D

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2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/12251915152D

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112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/12251915152D

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free base

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524-12-9

$$$$
S9010 Bevirimat.cdx
csChFnd80/12251915152D

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174022-42-5

$$$$
S9018 Luteoloside.cdx
csChFnd80/12251915152D

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Luteoloside

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free base

>  <CAS> (2,513)
1268798

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/12251915152D

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C17H24Cl2N4O

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371.30466

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S5663

>  <Name> (2,514)
Minaprine dihydrochloride

>  <Target> (2,514)
Others

>  <Form> (2,514)
free base

>  <CAS> (2,514)
25905-77-5

>  <URL> (2,514)
http://selleckchem.com/products/.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/12251915152D

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>  <Name> (2,515)
Chlorindione

>  <Target> (2,515)
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free base

>  <CAS> (2,515)
1146-99-2

>  <URL> (2,515)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,516)
2517

>  <Formula> (2,516)
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>  <MolWeight> (2,516)
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>  <Cat> (2,516)
S5649

>  <Name> (2,516)
Hydroxyzine pamoate

>  <Target> (2,516)
H1-receptor

>  <Form> (2,516)
free base

>  <CAS> (2,516)
10246-75-0

>  <URL> (2,516)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/12251915152D

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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (2,517)
2518

>  <Formula> (2,517)
C13H22N4O3S

>  <MolWeight> (2,517)
314.40378

>  <Cat> (2,517)
S5662

>  <Name> (2,517)
Ranitidine

>  <Target> (2,517)
Histamine Receptor

>  <Form> (2,517)
free base

>  <CAS> (2,517)
66357-35-5

>  <URL> (2,517)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/12251915152D

 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
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    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
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    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,518)
2519

>  <Formula> (2,518)
C18H24ClNO

>  <MolWeight> (2,518)
305.84226

>  <Cat> (2,518)
S5664

>  <Name> (2,518)
Orphenadrine Hydrochloride

>  <Target> (2,518)
Others

>  <Form> (2,518)
free base

>  <CAS> (2,518)
341-69-5

>  <URL> (2,518)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/12251915152D

 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
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
2520

>  <Formula> (2,519)
C18H36O2

>  <MolWeight> (2,519)
284.47724

>  <Cat> (2,519)
S5733

>  <Name> (2,519)
Stearic acid

>  <Target> (2,519)
NF-kB

>  <Form> (2,519)
free base

>  <CAS> (2,519)
21128

>  <URL> (2,519)
http://selleckchem.com/products/.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/12251915152D

 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
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  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
2521

>  <Formula> (2,520)
C9H14ClNO2

>  <MolWeight> (2,520)
203.66596

>  <Cat> (2,520)
S5723

>  <Name> (2,520)
Carvedilol EP IMpurity E

>  <Target> (2,520)
Others

>  <Form> (2,520)
free base

>  <CAS> (2,520)
64464-07-9

>  <URL> (2,520)
http://selleckchem.com/products/.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/12251915152D

 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
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  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> (2,521)
2522

>  <Formula> (2,521)
C19H21ClNNaO7

>  <MolWeight> (2,521)
433.81531

>  <Cat> (2,521)
S5010

>  <Name> (2,521)
Indometacin Sodium

>  <Target> (2,521)
Others

>  <Form> (2,521)
sodium salt trihydrate 

>  <CAS> (2,521)
74252-25-8

>  <URL> (2,521)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/12251915152D

 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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   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,522)
2523

>  <Formula> (2,522)
C22H23ClN6O

>  <MolWeight> (2,522)
422.91062

>  <Cat> (2,522)
S5067

>  <Name> (2,522)
Losartan

>  <Target> (2,522)
Angiotensin Receptor

>  <Form> (2,522)
free base

>  <CAS> (2,522)
114798-26-4

>  <URL> (2,522)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,523)
2524

>  <Formula> (2,523)
C43H44ClFN4O11S3

>  <MolWeight> (2,523)
943.4760632

>  <Cat> (2,523)
S5241

>  <Name> (2,523)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,523)
Tykerb Ditosylate

>  <Target> (2,523)
Others

>  <Form> (2,523)
ditosylate monohydrate

>  <CAS> (2,523)
388082-78-8

>  <URL> (2,523)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/12251915152D

 34 36  0  0  0  0  0  0  0  0999 V2000
   13.4033    2.6178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,524)
2525

>  <Formula> (2,524)
C22H27Cl2N7O2S

>  <MolWeight> (2,524)
524.46648

>  <Cat> (2,524)
S5254

>  <Name> (2,524)
Dasatinib hydrochloride

>  <Synonyms> (2,524)
BMS 354825 hydrochloride

>  <Target> (2,524)
Abl/Src

>  <Form> (2,524)
hydrochloride 

>  <CAS> (2,524)
854001-07-3

>  <URL> (2,524)
http://selleckchem.com/products/.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,525)
2526

>  <Formula> (2,525)
C18H22O5

>  <MolWeight> (2,525)
318.36428

>  <Cat> (2,525)
S5676

>  <Name> (2,525)
Zearalenone

>  <Target> (2,525)
ER

>  <Form> (2,525)
free base

>  <CAS> (2,525)
17924-92-4

>  <URL> (2,525)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/12251915152D

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Delapril Hydrochloride

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RXRA

>  <Form> (2,526)
hydrochloride 

>  <CAS> (2,526)
83435-67-0 

>  <URL> (2,526)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/12251915152D

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2528

>  <Formula> (2,527)
C21H33N3O4

>  <MolWeight> (2,527)
391.50442

>  <Cat> (2,527)
S8660

>  <Name> (2,527)
GI254023X

>  <Synonyms> (2,527)
GI 4023

>  <Target> (2,527)
Immunology & Inflammation related

>  <Form> (2,527)
free base

>  <CAS> (2,527)
260264-93-5

>  <URL> (2,527)
http://selleckchem.com/products/gi254023x.html

$$$$
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csChFnd80/12251915152D

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>  <Mol_ID> (2,528)
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>  <Formula> (2,528)
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>  <MolWeight> (2,528)
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>  <Cat> (2,528)
S5652

>  <Name> (2,528)
Elbasvir

>  <Synonyms> (2,528)
MK8742

>  <Target> (2,528)
HCV Protease

>  <Form> (2,528)
free base

>  <CAS> (2,528)
1370468-36-2

>  <URL> (2,528)
http://selleckchem.com/products/elbasvir.html

$$$$
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csChFnd80/12251915152D

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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  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
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M  END
>  <Mol_ID> (2,529)
2530

>  <Formula> (2,529)
C17H27NO2

>  <MolWeight> (2,529)
277.40178

>  <Cat> (2,529)
S5655

>  <Name> (2,529)
Venlafaxine

>  <Synonyms> (2,529)
Wy 45030

>  <Target> (2,529)
5-HT Receptor

>  <CAS> (2,529)
93413-69-5

>  <URL> (2,529)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5659 Emedastine.cdx
csChFnd80/12251915152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  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 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
2531

>  <Formula> (2,530)
C17H26N4O

>  <MolWeight> (2,530)
302.41454

>  <Cat> (2,530)
S5659

>  <Name> (2,530)
Emedastine

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Histamine Receptor

>  <Form> (2,530)
free base

>  <CAS> (2,530)
87233-61-2

>  <URL> (2,530)
http://selleckchem.com/products/emedastine.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/12251915152D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    8.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8556    8.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1519    6.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,531)
2532

>  <Formula> (2,531)
C17H14F3N3O3S

>  <MolWeight> (2,531)
397.3715696

>  <Cat> (2,531)
S5711

>  <Name> (2,531)
Deracoxib

>  <Synonyms> (2,531)
SC-046

>  <Target> (2,531)
COX

>  <Form> (2,531)
free base

>  <CAS> (2,531)
169590-41-4 

>  <URL> (2,531)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/12251915152D

 37 43  0  0  0  0  0  0  0  0999 V2000
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    9.4949    3.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,532)
2533

>  <Formula> (2,532)
C28H36N4O2S

>  <MolWeight> (2,532)
492.67604

>  <Cat> (2,532)
S5714

>  <Name> (2,532)
lurasidone

>  <Synonyms> (2,532)
SM-13496

>  <Target> (2,532)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,532)
free base

>  <CAS> (2,532)
367514-87-2

>  <URL> (2,532)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/12251915152D

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M  END
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CDK

>  <Form> (2,533)
free base

>  <CAS> (2,533)
1231929-97-7 

>  <URL> (2,533)
http://selleckchem.com/products/abemaciclib.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,534)
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>  <Formula> (2,534)
C20H16N2O2S

>  <MolWeight> (2,534)
348.41824

>  <Cat> (2,534)
S8736

>  <Name> (2,534)
Verinurad (RDEA3170)

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Others

>  <Form> (2,534)
free base

>  <CAS> (2,534)
1352792-74-5

>  <URL> (2,534)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,535)
2536

>  <Formula> (2,535)
C25H26F6N2O2

>  <MolWeight> (2,535)
500.4765592

>  <Cat> (2,535)
S5476

>  <Name> (2,535)
Rolapitant

>  <Target> (2,535)
NK1-receptor

>  <CAS> (2,535)
552292-08-7

>  <URL> (2,535)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,536)
2537

>  <Formula> (2,536)
C21H19N3O5

>  <MolWeight> (2,536)
393.39266

>  <Cat> (2,536)
S5667

>  <Name> (2,536)
Fruquintinib

>  <Target> (2,536)
VEGFRs

>  <CAS> (2,536)
1194506-26-7

>  <URL> (2,536)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/12251915152D

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>  <Mol_ID> (2,537)
2538

>  <Formula> (2,537)
C20H21N3O2

>  <MolWeight> (2,537)
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>  <Cat> (2,537)
S8049

>  <Name> (2,537)
Tubastatin A

>  <Target> (2,537)
others

>  <CAS> (2,537)
1252003-15-8

>  <URL> (2,537)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/12251915152D

 36 41  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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 13  8  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (2,538)
2539

>  <Formula> (2,538)
C30H34N4O2

>  <MolWeight> (2,538)
482.61656

>  <Cat> (2,538)
S2762

>  <Name> (2,538)
Alectinib (CH5424802)

>  <Synonyms> (2,538)
AF-802,RG-7853

>  <Target> (2,538)
ALK

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
1256580-46-7

>  <URL> (2,538)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/12251915152D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
2540

>  <Formula> (2,539)
C20H34AuO9PS

>  <MolWeight> (2,539)
678.483871

>  <Cat> (2,539)
S4307

>  <Name> (2,539)
Auranofin

>  <Synonyms> (2,539)
SKF39162

>  <Target> (2,539)
Others

>  <Form> (2,539)
Free Base

>  <CAS> (2,539)
34031-32-8

>  <URL> (2,539)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/12251915152D

 18 17  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (2,540)
2541

>  <Formula> (2,540)
C13H16Cl3NO

>  <MolWeight> (2,540)
308.63124

>  <Cat> (2,540)
S4317

>  <Name> (2,540)
Clorgyline HCl

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
Others

>  <Form> (2,540)
hydrochloride

>  <CAS> (2,540)
17780-75-5

>  <URL> (2,540)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/12251915152D

 12  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,541)
2542

>  <Formula> (2,541)
C6H17Cl2N3S

>  <MolWeight> (2,541)
234.19028

>  <Cat> (2,541)
S4320

>  <Name> (2,541)
Dimaprit 2HCl

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
Others

>  <Form> (2,541)
Dihydrochloride

>  <CAS> (2,541)
23256-33-9

>  <URL> (2,541)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/12251915152D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 23 30  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,542)
2543

>  <Formula> (2,542)
C24H34Br2N2O4

>  <MolWeight> (2,542)
574.34576

>  <Cat> (2,542)
S4329

>  <Name> (2,542)
Hemicholinium Bromide

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
Others

>  <Form> (2,542)
Bromide

>  <CAS> (2,542)
312-45-8 

>  <URL> (2,542)
http://www.selleckchem.com/products/hemicholinium-bromide.html

$$$$

csChFnd80/12251915152D

 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
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  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
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 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> (2,543)
2544

>  <Formula> (2,543)
C15H24ClNO3

>  <MolWeight> (2,543)
301.80896

>  <Cat> (2,543)
S4344

>  <Name> (2,543)
Oxprenolol HCl

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
Others

>  <Form> (2,543)
hydrochloride

>  <CAS> (2,543)
6452-73-9

>  <URL> (2,543)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/12251915152D

 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
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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
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  8  9  1  0  0  0  0
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 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
  8 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  3  0  0  0  0
 19 21  1  0  0  0  0
 20 22  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> (2,544)
2545

>  <Formula> (2,544)
C20H24N2O4

>  <MolWeight> (2,544)
356.41556

>  <Cat> (2,544)
S4380

>  <Name> (2,544)
Nomifensine Maleate

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
Others

>  <Form> (2,544)
Maleate

>  <CAS> (2,544)
32795-47-4

>  <URL> (2,544)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/12251915152D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,545)
2546

>  <Formula> (2,545)
C14H20N2O2

>  <MolWeight> (2,545)
248.3208

>  <Cat> (2,545)
S4406

>  <Name> (2,545)
Pindolol

>  <Synonyms> (2,545)
N/A

>  <Target> (2,545)
Others

>  <Form> (2,545)
Free Base

>  <CAS> (2,545)
13523-86-9

>  <URL> (2,545)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/12251915152D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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  9 18  2  0  0  0  0
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 22  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,546)
2547

>  <Formula> (2,546)
C29H37N7O5S

>  <MolWeight> (2,546)
595.71298

>  <Cat> (2,546)
S5078

>  <Name> (2,546)
Osimertinib mesylate

>  <Synonyms> (2,546)
AZD9291 mesylate

>  <Target> (2,546)
EGFR

>  <Form> (2,546)
mesylate

>  <CAS> (2,546)
1421373-66-1

>  <URL> (2,546)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/12251915152D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,547)
2548

>  <Formula> (2,547)
C14H14O3

>  <MolWeight> (2,547)
230.25916

>  <Cat> (2,547)
S5177

>  <Name> (2,547)
Naproxen

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
COX

>  <Form> (2,547)
Free Base

>  <CAS> (2,547)
22204-53-1

>  <URL> (2,547)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/12251915152D

 53 57  0  0  0  0  0  0  0  0999 V2000
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   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 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> (2,548)
2549

>  <Formula> (2,548)
C32H38N4O12S3

>  <MolWeight> (2,548)
766.85872

>  <Cat> (2,548)
S5406

>  <Name> (2,548)
Sultamicillin Tosylate

>  <Synonyms> (2,548)
N/A

>  <Target> (2,548)
Anti-infection

>  <Form> (2,548)
Tosylate

>  <CAS> (2,548)
83105-70-8

>  <URL> (2,548)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/12251915152D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    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
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    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
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 11  8  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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> (2,549)
2550

>  <Formula> (2,549)
C19H17N4NaO2S

>  <MolWeight> (2,549)
388.41865

>  <Cat> (2,549)
S5502

>  <Name> (2,549)
Ilaprazole sodium

>  <Synonyms> (2,549)
IY-81149 sodium

>  <Target> (2,549)
Proton Pump

>  <Form> (2,549)
Sodium Salt

>  <CAS> (2,549)
172152-50-0

>  <URL> (2,549)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/12251915152D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,550)
2551

>  <Formula> (2,550)
C13H12Cl2O4

>  <MolWeight> (2,550)
303.13798

>  <Cat> (2,550)
S5561

>  <Name> (2,550)
Ethacrynic Acid

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
Others

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
58-54-8

>  <URL> (2,550)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/12251915152D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7934    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
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  2  5  1  0  0  0  0
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  4  7  3  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
2552

>  <Formula> (2,551)
C5H3N3

>  <MolWeight> (2,551)
105.09742

>  <Cat> (2,551)
S5611

>  <Name> (2,551)
2-cyano-Pyrimidine

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
Cysteine Protease

>  <Form> (2,551)
Free Base

>  <CAS> (2,551)
14080-23-0

>  <URL> (2,551)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/12251915152D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    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
    7.9910    1.4412    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
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
2553

>  <Formula> (2,552)
C19H24ClNO

>  <MolWeight> (2,552)
317.85296

>  <Cat> (2,552)
S5656

>  <Name> (2,552)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
Histamine Receptor

>  <Form> (2,552)
hydrochloride

>  <CAS> (2,552)
132-18-3

>  <URL> (2,552)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/12251915152D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,553)
2554

>  <Formula> (2,553)
C17H18N3NaO3S

>  <MolWeight> (2,553)
367.39789

>  <Cat> (2,553)
S5658

>  <Name> (2,553)
Omeprazole Sodium

>  <Synonyms> (2,553)
N/A

>  <Target> (2,553)
Proton Pump

>  <Form> (2,553)
Sodium Salt

>  <CAS> (2,553)
95510-70-6

>  <URL> (2,553)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/12251915152D

 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> (2,554)
2555

>  <Formula> (2,554)
C20H32ClNO2

>  <MolWeight> (2,554)
353.92658

>  <Cat> (2,554)
S5665

>  <Name> (2,554)
Drofenine Hydrochloride

>  <Synonyms> (2,554)
N/A

>  <Target> (2,554)
Others

>  <Form> (2,554)
hydrochloride

>  <CAS> (2,554)
548-66-3

>  <URL> (2,554)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/12251915152D

 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> (2,555)
2556

>  <Formula> (2,555)
C16H26ClNO3

>  <MolWeight> (2,555)
315.83554

>  <Cat> (2,555)
S5666

>  <Name> (2,555)
Moxisylyte hydrochloride

>  <Synonyms> (2,555)
thymoxamine hydrochloride

>  <Target> (2,555)
Adrenergic Receptor

>  <Form> (2,555)
hydrochloride

>  <CAS> (2,555)
964-52-3

>  <URL> (2,555)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/12251915152D

 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> (2,556)
2557

>  <Formula> (2,556)
C16H21Cl2N3

>  <MolWeight> (2,556)
326.26404

>  <Cat> (2,556)
S5670

>  <Name> (2,556)
Chloropyramine hydrochloride

>  <Synonyms> (2,556)
Halopyramine hydrochloride

>  <Target> (2,556)
Histamine Receptor

>  <Form> (2,556)
hydrochloride

>  <CAS> (2,556)
6170-42-9

>  <URL> (2,556)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/12251915152D

 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
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    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
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    0.0000    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,557)
2558

>  <Formula> (2,557)
C20H24N2O6S

>  <MolWeight> (2,557)
420.47936

>  <Cat> (2,557)
S5679

>  <Name> (2,557)
Dolasetron Mesylate

>  <Synonyms> (2,557)
Anzemet hydrate

>  <Target> (2,557)
5-HT Receptor

>  <Form> (2,557)
Mesylate

>  <CAS> (2,557)
115956-13-3

>  <URL> (2,557)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/12251915152D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  4  6  2  0  0  0  0
  3  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 10  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,558)
2559

>  <Formula> (2,558)
C15H23ClN2O

>  <MolWeight> (2,558)
282.80892

>  <Cat> (2,558)
S5693

>  <Name> (2,558)
Levomilnacipran Hydrochloride

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
5-HT Receptor

>  <Form> (2,558)
Hydrochloride

>  <CAS> (2,558)
175131-60-9

>  <URL> (2,558)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/12251915152D

 98103  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,559)
2560

>  <Formula> (2,559)
C61H93N19O15S

>  <MolWeight> (2,559)
1364.57442

>  <Cat> (2,559)
S5695

>  <Name> (2,559)
Icatibant Acetate

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
Others

>  <Form> (2,559)
Acetate

>  <CAS> (2,559)
138614-30-9

>  <URL> (2,559)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/12251915152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,560)
2561

>  <Formula> (2,560)
C16H16N4O2S2

>  <MolWeight> (2,560)
360.45384

>  <Cat> (2,560)
S5696

>  <Name> (2,560)
JNJ0966

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
Others

>  <Form> (2,560)
Free Base

>  <CAS> (2,560)
315705-75-0

>  <URL> (2,560)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/12251915152D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 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> (2,561)
2562

>  <Formula> (2,561)
C19H24N2O6

>  <MolWeight> (2,561)
376.40366

>  <Cat> (2,561)
S5698

>  <Name> (2,561)
Ketorolac tromethamine salt

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
COX

>  <Form> (2,561)
tromethamine salt

>  <CAS> (2,561)
74103-07-4

>  <URL> (2,561)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/12251915152D

 29 30  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
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
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  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
  5 27  1  6  0  0  0
  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> (2,562)
2563

>  <Formula> (2,562)
C17H24BrNO6

>  <MolWeight> (2,562)
418.27956

>  <Cat> (2,562)
S5699

>  <Name> (2,562)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (2,562)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (2,562)
AChR

>  <Form> (2,562)
Monohydrate

>  <CAS> (2,562)
6106-81-6

>  <URL> (2,562)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/12251915152D

 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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 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
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 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> (2,563)
2564

>  <Formula> (2,563)
C23H36O7

>  <MolWeight> (2,563)
424.52774

>  <Cat> (2,563)
S5713

>  <Name> (2,563)
Pravastatin

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
HMG-CoA Reductase

>  <Form> (2,563)
Free Base

>  <CAS> (2,563)
81093-37-0

>  <URL> (2,563)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/12251915152D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,564)
2565

>  <Formula> (2,564)
C33H35FN2O5

>  <MolWeight> (2,564)
558.6398032

>  <Cat> (2,564)
S5715

>  <Name> (2,564)
atorvastatin

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
HMG-CoA Reductase

>  <Form> (2,564)
Free Base

>  <CAS> (2,564)
110862-48-1

>  <URL> (2,564)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,565)
2566

>  <Formula> (2,565)
C22H24N2O2

>  <MolWeight> (2,565)
348.43816

>  <Cat> (2,565)
S5718

>  <Name> (2,565)
Acrivastine

>  <Synonyms> (2,565)
N/A

>  <Target> (2,565)
Histamine Receptor

>  <Form> (2,565)
Free Base

>  <CAS> (2,565)
87848-99-5

>  <URL> (2,565)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,566)
2567

>  <Formula> (2,566)
C38H46F4N6O9S

>  <MolWeight> (2,566)
838.8652528

>  <Cat> (2,566)
S5720

>  <Name> (2,566)
Glecaprevir

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
HCV Protease

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
1365970-03-1

>  <URL> (2,566)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,567)
2568

>  <Formula> (2,567)
C36H32N2O7

>  <MolWeight> (2,567)
604.64848

>  <Cat> (2,567)
S5722

>  <Name> (2,567)
Oxantel Pamoate

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
Anti-infection

>  <Form> (2,567)
pamoate salt

>  <CAS> (2,567)
68813-55-8

>  <URL> (2,567)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/12251915152D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,568)
2569

>  <Formula> (2,568)
C22H25F2NO4

>  <MolWeight> (2,568)
405.4350064

>  <Cat> (2,568)
S5739

>  <Name> (2,568)
Nebivolol

>  <Synonyms> (2,568)
Bystolic

>  <Target> (2,568)
Adrenergic Receptor

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
118457-14-0

>  <URL> (2,568)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/12251915152D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,569)
2570

>  <Formula> (2,569)
C19H24N2O

>  <MolWeight> (2,569)
296.40666

>  <Cat> (2,569)
S5740

>  <Name> (2,569)
Palonosetron

>  <Synonyms> (2,569)
RS25259, RS 25259 197

>  <Target> (2,569)
5-HT Receptor

>  <Form> (2,569)
Free Base

>  <CAS> (2,569)
135729-61-2 

>  <URL> (2,569)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/12251915152D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,570)
2571

>  <Formula> (2,570)
C21H24O9

>  <MolWeight> (2,570)
420.40986

>  <Cat> (2,570)
S5748

>  <Name> (2,570)
4¡ä-Deoxyphlorizin

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Others

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
4319-68-0

>  <URL> (2,570)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,571)
2572

>  <Formula> (2,571)
C17H19ClN2S

>  <MolWeight> (2,571)
318.86416

>  <Cat> (2,571)
S5749

>  <Name> (2,571)
Chlorpromazine

>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
Others

>  <Form> (2,571)
Free Base

>  <CAS> (2,571)
50-53-3

>  <URL> (2,571)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,572)
2573

>  <Formula> (2,572)
C12H12N2

>  <MolWeight> (2,572)
184.23708

>  <Cat> (2,572)
S5752

>  <Name> (2,572)
Abametapir

>  <Synonyms> (2,572)
HA-44, BRN 0123183

>  <Target> (2,572)
Others

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
1762-34-1

>  <URL> (2,572)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,573)
2574

>  <Formula> (2,573)
C24H19FN2O3

>  <MolWeight> (2,573)
402.4176632

>  <Cat> (2,573)
S5753

>  <Name> (2,573)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
Immunology & Inflamm

>  <Form> (2,573)
Free Base

>  <CAS> (2,573)
866460-33-5

>  <URL> (2,573)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/12251915152D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,574)
2575

>  <Formula> (2,574)
C16H20N7O6PS

>  <MolWeight> (2,574)
469.412061

>  <Cat> (2,574)
S5754

>  <Name> (2,574)
Baricitinib phosphate

>  <Synonyms> (2,574)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (2,574)
JAK

>  <Form> (2,574)
phosphate

>  <CAS> (2,574)
1187595-84-1

>  <URL> (2,574)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,575)
2576

>  <Formula> (2,575)
C22H21N3O2

>  <MolWeight> (2,575)
359.42104

>  <Cat> (2,575)
S5764

>  <Name> (2,575)
YM 90709

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
IL Receptor

>  <Form> (2,575)
Free Base

>  <CAS> (2,575)
163769-88-8

>  <URL> (2,575)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/12251915152D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,576)
2577

>  <Formula> (2,576)
C19H27N5O4

>  <MolWeight> (2,576)
389.44878

>  <Cat> (2,576)
S5766

>  <Name> (2,576)
Alfuzosin

>  <Synonyms> (2,576)
N/A

>  <Target> (2,576)
Adrenergic Receptor

>  <Form> (2,576)
Free Base

>  <CAS> (2,576)
81403-80-7

>  <URL> (2,576)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,577)
2578

>  <Formula> (2,577)
C30H53N3O6

>  <MolWeight> (2,577)
551.75832

>  <Cat> (2,577)
S5767

>  <Name> (2,577)
Aliskiren

>  <Synonyms> (2,577)
N/A

>  <Target> (2,577)
Others

>  <Form> (2,577)
Free Base

>  <CAS> (2,577)
173334-57-1

>  <URL> (2,577)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,578)
2579

>  <Formula> (2,578)
C17H13N3O2

>  <MolWeight> (2,578)
291.30402

>  <Cat> (2,578)
S5772

>  <Name> (2,578)
AS-8351

>  <Synonyms> (2,578)
N/A

>  <Target> (2,578)
Histone Demethylase

>  <Form> (2,578)
Free Base

>  <CAS> (2,578)
796-42-9

>  <URL> (2,578)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,579)
2580

>  <Formula> (2,579)
C19H12F3NO3S2

>  <MolWeight> (2,579)
423.4286896

>  <Cat> (2,579)
S5774

>  <Name> (2,579)
CY-09

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Immunology & Inflamm

>  <Form> (2,579)
Free Base

>  <CAS> (2,579)
1073612-91-5

>  <URL> (2,579)
http://www.selleckchem.com/products/cy-09.html

$$$$

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 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,580)
2581

>  <Formula> (2,580)
C16H25NO4

>  <MolWeight> (2,580)
295.374

>  <Cat> (2,580)
S5778

>  <Name> (2,580)
Esmolol

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
Adrenergic Receptor

>  <Form> (2,580)
Free Base

>  <CAS> (2,580)
81147-92-4

>  <URL> (2,580)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/12251915152D

 28 31  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
    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 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
    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    0.0000    0.0000 N   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
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  2  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
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,581)
2582

>  <Formula> (2,581)
C19H21N5O4

>  <MolWeight> (2,581)
383.40114

>  <Cat> (2,581)
S5780

>  <Name> (2,581)
Prazosin

>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
Adrenergic Receptor

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
19216-56-9

>  <URL> (2,581)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/12251915152D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694    2.1022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2199    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
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  2  5  1  0  0  0  0
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  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  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
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 18 20  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,582)
2583

>  <Formula> (2,582)
C23H25N5O5

>  <MolWeight> (2,582)
451.4751

>  <Cat> (2,582)
S5782

>  <Name> (2,582)
Doxazosin

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
Adrenergic Receptor

>  <Form> (2,582)
Free Base

>  <CAS> (2,582)
74191-85-8

>  <URL> (2,582)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/12251915152D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.9918    6.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0933    5.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467    8.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    8.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    7.0089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    6.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1192    7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5441    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7574    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9672    8.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
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 10 23  1  0  0  0  0
 10  9  1  6  0  0  0
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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,583)
2584

>  <Formula> (2,583)
C35H36ClNO3S

>  <MolWeight> (2,583)
586.18324

>  <Cat> (2,583)
S5783

>  <Name> (2,583)
Montelukast

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
LTR

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
158966-92-8

>  <URL> (2,583)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/12251915152D

 39 41  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,584)
C31H44N2O5S

>  <MolWeight> (2,584)
556.75646

>  <Cat> (2,584)
S5787

>  <Name> (2,584)
Dronedarone

>  <Synonyms> (2,584)
SR33589

>  <Target> (2,584)
Others

>  <Form> (2,584)
Free Base

>  <CAS> (2,584)
141626-36-0

>  <URL> (2,584)
http://www.selleckchem.com/products/dronedarone.html

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csChFnd80/12251915152D

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>  <Mol_ID> (2,585)
2586

>  <Formula> (2,585)
C16H17BrN2S

>  <MolWeight> (2,585)
349.28858

>  <Cat> (2,585)
S5791

>  <Name> (2,585)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
p53

>  <Form> (2,585)
hydrobromide 

>  <CAS> (2,585)
511296-88-1

>  <URL> (2,585)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,586)
2587

>  <Formula> (2,586)
C22H21ClN2O3

>  <MolWeight> (2,586)
396.86674

>  <Cat> (2,586)
S5792

>  <Name> (2,586)
CID 2011756

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
Serine/threonin kina

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
638156-11-3

>  <URL> (2,586)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/12251915152D

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2588

>  <Formula> (2,587)
C22H23N5O

>  <MolWeight> (2,587)
373.45092

>  <Cat> (2,587)
S5793

>  <Name> (2,587)
Motesanib (AMG-706)

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
VEGFR

>  <Form> (2,587)
Free Base

>  <CAS> (2,587)
453562-69-1

>  <URL> (2,587)
http://www.selleckchem.com/products/motesanib-amg-706.html

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>  <Mol_ID> (2,588)
2589

>  <Formula> (2,588)
C12H13N

>  <MolWeight> (2,588)
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>  <Cat> (2,588)
S5795

>  <Name> (2,588)
Rasagiline

>  <Synonyms> (2,588)
TVP-1012

>  <Target> (2,588)
MAO

>  <Form> (2,588)
Free Base

>  <CAS> (2,588)
136236-51-6

>  <URL> (2,588)
http://www.selleckchem.com/products/rasagiline.html

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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,589)
2590

>  <Formula> (2,589)
C15H24ClNO2

>  <MolWeight> (2,589)
285.80956

>  <Cat> (2,589)
S5802

>  <Name> (2,589)
Alprenolol hydrochloride

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
Adrenergic Receptor

>  <Form> (2,589)
Hydrochloride

>  <CAS> (2,589)
13707-88-5

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

$$$$

csChFnd80/12251915152D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  9 13  1  0  0  0  0
 10 15  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
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,590)
2591

>  <Formula> (2,590)
C14H9NO4

>  <MolWeight> (2,590)
255.22556

>  <Cat> (2,590)
S5803

>  <Name> (2,590)
Alrestatin

>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
Others

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
51411-04-2

>  <URL> (2,590)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/12251915152D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,591)
2592

>  <Formula> (2,591)
C20H26N2O3

>  <MolWeight> (2,591)
342.43204

>  <Cat> (2,591)
S5806

>  <Name> (2,591)
Cilostamide

>  <Synonyms> (2,591)
OPC 3689

>  <Target> (2,591)
PDE

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
68550-75-4

>  <URL> (2,591)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/12251915152D

 44 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,592)
2593

>  <Formula> (2,592)
C29H27F2N7O5S

>  <MolWeight> (2,592)
623.6303864

>  <Cat> (2,592)
S5808

>  <Name> (2,592)
Relugolix

>  <Synonyms> (2,592)
RVT-601, TAK-385

>  <Target> (2,592)
Estrogen/progestogen

>  <Form> (2,592)
Free Base

>  <CAS> (2,592)
737789-87-6

>  <URL> (2,592)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/12251915152D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,593)
2594

>  <Formula> (2,593)
C11H15BrN2O

>  <MolWeight> (2,593)
271.1536

>  <Cat> (2,593)
S5810

>  <Name> (2,593)
UF010

>  <Synonyms> (2,593)
N/A

>  <Target> (2,593)
HDAC

>  <Form> (2,593)
Free Base

>  <CAS> (2,593)
537672-41-6 

>  <URL> (2,593)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,594)
2595

>  <Formula> (2,594)
C12H17N3O3S

>  <MolWeight> (2,594)
283.34668

>  <Cat> (2,594)
S5814

>  <Name> (2,594)
cariporide

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
Sodium Channel

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
159138-80-4

>  <URL> (2,594)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,595)
2596

>  <Formula> (2,595)
C18H19F3N2O4S2

>  <MolWeight> (2,595)
448.4796696

>  <Cat> (2,595)
S5815

>  <Name> (2,595)
WAY-316606

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
Wnt/beta-catenin

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
915759-45-4

>  <URL> (2,595)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,596)
2597

>  <Formula> (2,596)
C75H70N6O6

>  <MolWeight> (2,596)
1151.3949

>  <Cat> (2,596)
S5816

>  <Name> (2,596)
pyrvinium

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
Anti-infection

>  <Form> (2,596)
Free Base

>  <CAS> (2,596)
3546-41-6

>  <URL> (2,596)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

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PPAR

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1014691-61-2

>  <URL> (2,597)
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>  <Mol_ID> (2,598)
2599

>  <Formula> (2,598)
C21H16FN7O

>  <MolWeight> (2,598)
401.3964432

>  <Cat> (2,598)
S5818

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acalisib (GS-9820)

>  <Synonyms> (2,598)
CAL-120

>  <Target> (2,598)
PI3K

>  <Form> (2,598)
Free Base

>  <CAS> (2,598)
870281-34-8

>  <URL> (2,598)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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csChFnd80/12251915152D

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>  <Mol_ID> (2,599)
2600

>  <Formula> (2,599)
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>  <MolWeight> (2,599)
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>  <Cat> (2,599)
S5836

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IBMX

>  <Synonyms> (2,599)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,599)
PDE

>  <Form> (2,599)
Free Base

>  <CAS> (2,599)
28822-58-4

>  <URL> (2,599)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/12251915152D

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PDE

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Free Base

>  <CAS> (2,600)
433695-36-4

>  <URL> (2,600)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/12251915152D

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2602

>  <Formula> (2,601)
C11H14ClNO3

>  <MolWeight> (2,601)
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>  <Cat> (2,601)
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>  <Name> (2,601)
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>  <Synonyms> (2,601)
N/A

>  <Target> (2,601)
E1 Activating

>  <Form> (2,601)
Free Base

>  <CAS> (2,601)
65836-72-8

>  <URL> (2,601)
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$$$$

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M  END
>  <Mol_ID> (2,602)
2603

>  <Formula> (2,602)
C26H37N5O2

>  <MolWeight> (2,602)
451.60428

>  <Cat> (2,602)
S5842

>  <Name> (2,602)
Cabergoline

>  <Synonyms> (2,602)
FCE-21336

>  <Target> (2,602)
Dopamine Receptor

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
81409-90-7

>  <URL> (2,602)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,603)
2604

>  <Formula> (2,603)
C25H36N4O10

>  <MolWeight> (2,603)
552.57414

>  <Cat> (2,603)
S5843

>  <Name> (2,603)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
5-HT Receptor

>  <Form> (2,603)
Hydrogen Tartrate

>  <CAS> (2,603)
1207859-16-2

>  <URL> (2,603)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/12251915152D

 45 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,604)
2605

>  <Formula> (2,604)
C36H41N3O6

>  <MolWeight> (2,604)
611.72724

>  <Cat> (2,604)
S5861

>  <Name> (2,604)
Lercanidipine

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
Calcium Channel

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
100427-26-7

>  <URL> (2,604)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,605)
2606

>  <Formula> (2,605)
C14H22ClN3O2

>  <MolWeight> (2,605)
299.79638

>  <Cat> (2,605)
S5862

>  <Name> (2,605)
Metoclopramide

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
Dopamine Receptor

>  <Form> (2,605)
Free Base

>  <CAS> (2,605)
364-62-5

>  <URL> (2,605)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/12251915152D

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    9.6788    4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    7.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    7.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4643    4.9339    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  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  2  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  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,606)
2607

>  <Formula> (2,606)
C17H28BrNO7

>  <MolWeight> (2,606)
438.31072

>  <Cat> (2,606)
S5873

>  <Name> (2,606)
Scopolamine HBr trihydrate

>  <Form> (2,606)
HBr trihydrate

>  <CAS> (2,606)
6533-68-2

$$$$

csChFnd80/12251915152D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,607)
2608

>  <Formula> (2,607)
C10H16ClNO

>  <MolWeight> (2,607)
201.69314

>  <Cat> (2,607)
S5900

>  <Name> (2,607)
Edrophonium chloride

>  <Synonyms> (2,607)
N/A

>  <Target> (2,607)
AChR

>  <Form> (2,607)
chloride

>  <CAS> (2,607)
116-38-1

>  <URL> (2,607)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/12251915152D

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.4165   10.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    8.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    9.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.7868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   11.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698   10.9150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066   11.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066   13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372   12.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941   11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559   10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788   11.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094   12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170   12.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663   11.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7810    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9935    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2059    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9935    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8587    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4281    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8205    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0739    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6816    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0309    4.0793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0028    7.4191    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
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 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  9  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 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 20  2  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
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  1  0  0  0
 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 33 41  1  6  0  0  0
 35 42  1  6  0  0  0
 38 43  1  0  0  0  0
 40 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 40  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  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  2  0  0  0  0
 54 55  1  0  0  0  0
 55 51  2  0  0  0  0
 53 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 56  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Mol_ID> (2,608)
2609

>  <Formula> (2,608)
C48H52F2O11S2

>  <MolWeight> (2,608)
907.0466864

>  <Cat> (2,608)
S5901

>  <Name> (2,608)
Canagliflozin hemihydrate

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
SGLT

>  <Form> (2,608)
hemihydrate

>  <CAS> (2,608)
928672-86-0

>  <URL> (2,608)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/12251915152D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    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  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
  5  9  1  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
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,609)
2610

>  <Formula> (2,609)
C6H6Br6

>  <MolWeight> (2,609)
557.53584

>  <Cat> (2,609)
S5902

>  <Name> (2,609)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (2,609)
NSC7908

>  <Target> (2,609)
JAK

>  <Form> (2,609)
Free Base

>  <CAS> (2,609)
1837-91-8

>  <URL> (2,609)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/12251915152D

 22 24  0  0  0  0  0  0  0  0999 V2000
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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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    6.0622    2.8000    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  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,610)
2611

>  <Formula> (2,610)
C16H15N3O3

>  <MolWeight> (2,610)
297.3086

>  <Cat> (2,610)
S5903

>  <Name> (2,610)
JANEX-1

>  <Synonyms> (2,610)
WHI-P131

>  <Target> (2,610)
JAK

>  <Form> (2,610)
Free Base

>  <CAS> (2,610)
202475-60-3

>  <URL> (2,610)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/12251915152D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 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> (2,611)
2612

>  <Formula> (2,611)
C16H13Br2N3O3

>  <MolWeight> (2,611)
455.10072

>  <Cat> (2,611)
S5904

>  <Name> (2,611)
WHI-P97

>  <Synonyms> (2,611)
N/A

>  <Target> (2,611)
JAK

>  <Form> (2,611)
Free Base

>  <CAS> (2,611)
211555-05-4

>  <URL> (2,611)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/12251915152D

 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> (2,612)
2613

>  <Formula> (2,612)
C8H16N2O4

>  <MolWeight> (2,612)
204.22364

>  <Cat> (2,612)
S5905

>  <Name> (2,612)
Suberohydroxamic acid

>  <Synonyms> (2,612)
suberic bishydroxamic acid

>  <Target> (2,612)
HDAC

>  <Form> (2,612)
Free Base

>  <CAS> (2,612)
38937-66-5

>  <URL> (2,612)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/12251915152D

 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> (2,613)
2614

>  <Formula> (2,613)
C7H5NO4

>  <MolWeight> (2,613)
167.1189

>  <Cat> (2,613)
S5906

>  <Name> (2,613)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (2,613)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (2,613)
Others

>  <Form> (2,613)
Free Base

>  <CAS> (2,613)
499-80-9

>  <URL> (2,613)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/12251915152D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3023    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4349    1.5035    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  9  2  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
  8 13  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
 19 20  1  0  0  0  0
 20 21  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
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 27 28  3  0  0  0  0
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 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
2615

>  <Formula> (2,614)
C19H25N7O2

>  <MolWeight> (2,614)
383.4475

>  <Cat> (2,614)
S5909

>  <Name> (2,614)
Anagliptin

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
DPP-4

>  <Form> (2,614)
Free Base

>  <CAS> (2,614)
739366-20-2

>  <URL> (2,614)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/12251915152D

 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
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    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 10  9  1  0  0  0  0
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 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
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 10 20  1  0  0  0  0
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 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> (2,615)
2616

>  <Formula> (2,615)
C21H18F3N3O5

>  <MolWeight> (2,615)
449.3799296

>  <Cat> (2,615)
S5911

>  <Name> (2,615)
Bictegravir

>  <Synonyms> (2,615)
GS-9883

>  <Target> (2,615)
Integrase

>  <Form> (2,615)
Free Base

>  <CAS> (2,615)
1611493-60-7

>  <URL> (2,615)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/12251915152D

 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
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>  <Mol_ID> (2,616)
2617

>  <Formula> (2,616)
C21H16N2O2S

>  <MolWeight> (2,616)
360.42894

>  <Cat> (2,616)
S5913

>  <Name> (2,616)
Cambinol

>  <Synonyms> (2,616)
N/A

>  <Target> (2,616)
TNF-alpha

>  <Form> (2,616)
Free Base

>  <CAS> (2,616)
14513-15-6

>  <URL> (2,616)
http://www.selleckchem.com/products/cambinol.html

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csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,617)
2618

>  <Formula> (2,617)
C19H21BrN2O3S

>  <MolWeight> (2,617)
437.35064

>  <Cat> (2,617)
S5914

>  <Name> (2,617)
AK 7

>  <Synonyms> (2,617)
N/A

>  <Target> (2,617)
Sirtuin

>  <Form> (2,617)
Free Base

>  <CAS> (2,617)
420831-40-9

>  <URL> (2,617)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/12251915152D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,618)
2619

>  <Formula> (2,618)
C22H26N4O3

>  <MolWeight> (2,618)
394.46684

>  <Cat> (2,618)
S5916

>  <Name> (2,618)
GSK 5959

>  <Synonyms> (2,618)
N/A

>  <Target> (2,618)
Epigenetic Reader Do

>  <Form> (2,618)
Free Base

>  <CAS> (2,618)
901245-65-6

>  <URL> (2,618)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,619)
2620

>  <Formula> (2,619)
C22H23N5O2

>  <MolWeight> (2,619)
389.45032

>  <Cat> (2,619)
S5917

>  <Name> (2,619)
Solcitinib

>  <Synonyms> (2,619)
GLPG0778, GSK2586184

>  <Target> (2,619)
JAK

>  <Form> (2,619)
Free Base

>  <CAS> (2,619)
1206163-45-2

>  <URL> (2,619)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/12251915152D

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  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  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
 15 20  2  0  0  0  0
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  7  9  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
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,620)
2621

>  <Formula> (2,620)
C18H22ClN5S

>  <MolWeight> (2,620)
375.91878

>  <Cat> (2,620)
S5919

>  <Name> (2,620)
KHS101 hydrochloride

>  <Synonyms> (2,620)
N/A

>  <Target> (2,620)
Microtubule Associat

>  <Form> (2,620)
hydrochloride

>  <CAS> (2,620)
1784282-12-7

>  <URL> (2,620)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/12251915152D

 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
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,621)
2622

>  <Formula> (2,621)
C20H34ClN3O4

>  <MolWeight> (2,621)
415.95466

>  <Cat> (2,621)
S5923

>  <Name> (2,621)
Celiprolol hydrochloride

>  <Synonyms> (2,621)
N/A

>  <Target> (2,621)
Adrenergic Receptor

>  <Form> (2,621)
hydrochloride

>  <CAS> (2,621)
57470-78-7

>  <URL> (2,621)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/12251915152D

 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> (2,622)
2623

>  <Formula> (2,622)
C17H27Cl2NO

>  <MolWeight> (2,622)
332.30838

>  <Cat> (2,622)
S5926

>  <Name> (2,622)
Pitolisant hydrochloride

>  <Synonyms> (2,622)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,622)
Histamine Receptor

>  <Form> (2,622)
hydrochloride

>  <CAS> (2,622)
903576-44-3

>  <URL> (2,622)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/12251915152D

 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
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,623)
2624

>  <Formula> (2,623)
C11H16ClN5

>  <MolWeight> (2,623)
253.73124

>  <Cat> (2,623)
S5927

>  <Name> (2,623)
Proguanil

>  <Synonyms> (2,623)
chlorguanide, chloroguanide

>  <Target> (2,623)
Anti-infection

>  <Form> (2,623)
Free Base

>  <CAS> (2,623)
500-92-5

>  <URL> (2,623)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/12251915152D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2574    5.8271    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
  5  6  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
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,624)
2625

>  <Formula> (2,624)
C13H15N3O2S

>  <MolWeight> (2,624)
277.3421

>  <Cat> (2,624)
S5933

>  <Name> (2,624)
K 858

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
Kinesin

>  <Form> (2,624)
Free Base

>  <CAS> (2,624)
72926-24-0

>  <URL> (2,624)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/12251915152D

 31 33  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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 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
    3.6373    2.1000    0.0000 N   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  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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    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
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   12.1351    5.5965    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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  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
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  8 10  1  0  0  0  0
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 20 21  1  0  0  0  0
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 17 22  1  0  0  0  0
 19 23  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
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 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,625)
2626

>  <Formula> (2,625)
C25H32N2O4

>  <MolWeight> (2,625)
424.53258

>  <Cat> (2,625)
S5935

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Free Base

>  <CAS> (2,625)
156053-89-3

>  <URL> (2,625)
http://www.selleckchem.com/products/alvimopan.html

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C25H21F3N6O3S

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Raf

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Free Base

>  <CAS> (2,626)
1393466-87-9

>  <URL> (2,626)
http://www.selleckchem.com/products/plx8394.html

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2628

>  <Formula> (2,627)
C17H12F3NO4S

>  <MolWeight> (2,627)
383.3416896

>  <Cat> (2,627)
S8352

>  <Name> (2,627)
PT2385

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
HIF

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
1672665-49-4

>  <URL> (2,627)
http://www.selleckchem.com/products/pt2385.html

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2629

>  <Formula> (2,628)
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N/A

>  <Target> (2,628)
Epigenetic Reader Do

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Free Base

>  <CAS> (2,628)
18228-17-6

>  <URL> (2,628)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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>  <CAS> (2,629)
1196541-47-5

>  <URL> (2,629)
http://www.selleckchem.com/products/gdc-0575.html

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M  END
>  <Mol_ID> (2,630)
2631

>  <Formula> (2,630)
C24H28N4O3

>  <MolWeight> (2,630)
420.50412

>  <Cat> (2,630)
S8556

>  <Name> (2,630)
AZ31

>  <Synonyms> (2,630)
N/A

>  <Target> (2,630)
ATM/ATR

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
2088113-98-6

>  <URL> (2,630)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,631)
2632

>  <Formula> (2,631)
C23H14ClF3N6O

>  <MolWeight> (2,631)
482.8450696

>  <Cat> (2,631)
S8560

>  <Name> (2,631)
Seletalisib (UCB-5857)

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
PI3K

>  <Form> (2,631)
Free Base

>  <CAS> (2,631)
1362850-20-1

>  <URL> (2,631)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,632)
2633

>  <Formula> (2,632)
C16H15FN4O

>  <MolWeight> (2,632)
298.3149032

>  <Cat> (2,632)
S8592

>  <Name> (2,632)
Pamiparib (BGB-290)

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
PARP

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
1446261-44-4

>  <URL> (2,632)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,633)
2634

>  <Formula> (2,633)
C29H29FN4O

>  <MolWeight> (2,633)
468.5651632

>  <Cat> (2,633)
S8609

>  <Name> (2,633)
Derazantinib(ARQ-087)

>  <Synonyms> (2,633)
N/A

>  <Target> (2,633)
FGFR

>  <Form> (2,633)
Free Base

>  <CAS> (2,633)
1234356-69-4

>  <URL> (2,633)
http://www.selleckchem.com/products/derazantinib.html

$$$$

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    8.4569    7.7282    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,634)
2635

>  <Formula> (2,634)
C13H12ClN3O2

>  <MolWeight> (2,634)
277.70628

>  <Cat> (2,634)
S8641

>  <Name> (2,634)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (2,634)
Necrostatin-1 stable

>  <Target> (2,634)
TNF-alpha

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
852391-15-2

>  <URL> (2,634)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/12251915152D

 35 39  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
 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  7  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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  1  0  0  0  0
 25 20  2  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
  9 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 34  1  0  0  0  0
 34 30  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,635)
2636

>  <Formula> (2,635)
C24H23FN8O2

>  <MolWeight> (2,635)
474.4902232

>  <Cat> (2,635)
S8679

>  <Name> (2,635)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
BTK

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
2230724-66-8

>  <URL> (2,635)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/12251915152D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  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  2  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
 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 15  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,636)
2637

>  <Formula> (2,636)
C14H11ClN4S2

>  <MolWeight> (2,636)
334.84694

>  <Cat> (2,636)
S8700

>  <Name> (2,636)
TP0427736 HCl

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
ALK

>  <Form> (2,636)
hydrochloride

>  <CAS> (2,636)
864374-00-5

>  <URL> (2,636)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/12251915152D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,637)
2638

>  <Formula> (2,637)
C34H48N4O4

>  <MolWeight> (2,637)
576.76932

>  <Cat> (2,637)
S8702

>  <Name> (2,637)
EBI-2511

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
EZH1/2

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
2098546-05-3

>  <URL> (2,637)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/12251915152D

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1820889-23-3

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N/A

>  <Target> (2,639)
Epigenetic Reader Do

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Free Base

>  <CAS> (2,639)
2138861-99-9

>  <URL> (2,639)
http://www.selleckchem.com/products/abbv-744.html

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>  <Formula> (2,640)
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>  <MolWeight> (2,640)
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>  <Synonyms> (2,640)
N/A

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CDK

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1414943-88-6

>  <URL> (2,640)
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>  <Formula> (2,641)
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>  <URL> (2,641)
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>  <Target> (2,642)
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>  <CAS> (2,642)
1570496-34-2

>  <URL> (2,642)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/12251915152D

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>  <MolWeight> (2,643)
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Bimiralisib (PQR309)

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
PI3K

>  <Form> (2,643)
Free Base

>  <CAS> (2,643)
1225037-39-7

>  <URL> (2,643)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/12251915152D

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2645

>  <Formula> (2,644)
C26H26FN7O2

>  <MolWeight> (2,644)
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>  <Cat> (2,644)
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>  <Name> (2,644)
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>  <Synonyms> (2,644)
N/A

>  <Target> (2,644)
EGFR

>  <Form> (2,644)
Free Base

>  <CAS> (2,644)
1557267-42-1

>  <URL> (2,644)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

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2646

>  <Formula> (2,645)
C30H30O12

>  <MolWeight> (2,645)
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>  <Cat> (2,645)
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PHY34

>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
Autophagy

>  <Form> (2,645)
Free Base

>  <CAS> (2,645)
2130033-55-3

>  <URL> (2,645)
http://www.selleckchem.com/products/phy34.html

$$$$

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Rho

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Free Base

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2097938-73-1

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1354690-24-6

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M  END
>  <Mol_ID> (2,650)
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N/A

>  <Target> (2,650)
Others

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Free Base

>  <CAS> (2,650)
No CAS

>  <URL> (2,650)
http://www.selleckchem.com/products/xrk3f2.html

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>  <Mol_ID> (2,651)
2652

>  <Formula> (2,651)
C24H21BrFN5O2

>  <MolWeight> (2,651)
510.3582432

>  <Cat> (2,651)
S8757

>  <Name> (2,651)
Ripretinib (DCC-2618)

>  <Synonyms> (2,651)
N/A

>  <Target> (2,651)
c-Kit

>  <Form> (2,651)
Free Base

>  <CAS> (2,651)
1442472-39-0

>  <URL> (2,651)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,652)
2653

>  <Formula> (2,652)
C43H42N4O6

>  <MolWeight> (2,652)
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>  <Cat> (2,652)
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>  <Name> (2,652)
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>  <Synonyms> (2,652)
N/A

>  <Target> (2,652)
Bcl-2

>  <Form> (2,652)
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>  <CAS> (2,652)
1448584-12-0

>  <URL> (2,652)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/12251915152D

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>  <Cat> (2,653)
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>  <Synonyms> (2,653)
N/A

>  <Target> (2,653)
Wnt/beta-catenin

>  <Form> (2,653)
Free Base

>  <CAS> (2,653)
1467093-03-3

>  <URL> (2,653)
http://www.selleckchem.com/products/adavivint.html

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csChFnd80/12251915152D

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2655

>  <Formula> (2,654)
C16H16N4O2

>  <MolWeight> (2,654)
296.32384

>  <Cat> (2,654)
S8763

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ZL0420

>  <Synonyms> (2,654)
N/A

>  <Target> (2,654)
Epigenetic Reader Do

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Free Base

>  <CAS> (2,654)
2229039-45-4

>  <URL> (2,654)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/12251915152D

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2656

>  <Formula> (2,655)
C26H23FN8O

>  <MolWeight> (2,655)
482.5122232

>  <Cat> (2,655)
S8764

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IITZ-01

>  <Synonyms> (2,655)
N/A

>  <Target> (2,655)
Autophagy

>  <Form> (2,655)
Free Base

>  <CAS> (2,655)
1807988-47-1

>  <URL> (2,655)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,656)
2657

>  <Formula> (2,656)
C23H32N2O2

>  <MolWeight> (2,656)
368.51238

>  <Cat> (2,656)
S8771

>  <Name> (2,656)
IDF-11774

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
HIF

>  <Form> (2,656)
Free Base

>  <CAS> (2,656)
1429054-28-3

>  <URL> (2,656)
http://www.selleckchem.com/products/idf-11774.html

$$$$

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1898283-02-7

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HDAC

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Free Base

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2196203-96-8

>  <URL> (2,658)
http://www.selleckchem.com/products/th34.html

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N/A

>  <Target> (2,659)
Serine/threonin kina

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>  <CAS> (2,659)
2158197-70-5

>  <URL> (2,659)
http://www.selleckchem.com/products/hs-1371.html

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S8776

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Histone Acetyltransf

>  <Form> (2,660)
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>  <CAS> (2,660)
2055397-28-7

>  <URL> (2,660)
http://www.selleckchem.com/products/wm-1119.html

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BTK

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1415823-73-2

>  <URL> (2,661)
http://www.selleckchem.com/products/evobrutinib.html

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846557-71-9

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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
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
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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
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
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 41 42  1  0  0  0  0
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 27 44  1  1  0  0  0
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M  END
>  <Mol_ID> (2,666)
2667

>  <Formula> (2,666)
C28H32O16

>  <MolWeight> (2,666)
624.54408

>  <Cat> (2,666)
S9455

>  <Name> (2,666)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (2,666)
N/A

>  <Target> (2,666)
Others

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
55033-90-4

>  <URL> (2,666)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/12251915152D

 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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M  END
>  <Mol_ID> (2,667)
2668

>  <Formula> (2,667)
C11H22ClN

>  <MolWeight> (2,667)
203.75208

>  <Cat> (2,667)
S9459

>  <Name> (2,667)
Mecamylamine Hydrochloride

>  <Synonyms> (2,667)
N/A

>  <Target> (2,667)
N/A

>  <Form> (2,667)
Hydrochloride

>  <CAS> (2,667)
826-39-1

>  <URL> (2,667)
N/A

$$$$

csChFnd80/12251915152D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,668)
2669

>  <Formula> (2,668)
C12H13N3O2

>  <MolWeight> (2,668)
231.25052

>  <Cat> (2,668)
S9462

>  <Name> (2,668)
Isocarboxazid

>  <Synonyms> (2,668)
N/A

>  <Target> (2,668)
N/A

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
59-63-2

>  <URL> (2,668)
N/A

$$$$

csChFnd80/12251915152D

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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
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M  END
>  <Mol_ID> (2,669)
2670

>  <Formula> (2,669)
C32H52Br2N4O4

>  <MolWeight> (2,669)
716.58768

>  <Cat> (2,669)
S9463

>  <Name> (2,669)
Demecarium Bromide

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
N/A

>  <Form> (2,669)
Bromide

>  <CAS> (2,669)
56-94-0

>  <URL> (2,669)
N/A

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,670)
2671

>  <Formula> (2,670)
C23H29N3O2S2

>  <MolWeight> (2,670)
443.62526

>  <Cat> (2,670)
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>  <Name> (2,670)
Thiothixene

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
N/A

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
3313-26-6

>  <URL> (2,670)
N/A

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,671)
2672

>  <Formula> (2,671)
C31H41ClFNO3

>  <MolWeight> (2,671)
530.1135432

>  <Cat> (2,671)
S9469

>  <Name> (2,671)
Haloperidol Decanoate

>  <Synonyms> (2,671)
N/A

>  <Target> (2,671)
N/A

>  <Form> (2,671)
Decanoate

>  <CAS> (2,671)
74050-97-8

>  <URL> (2,671)
N/A

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,672)
2673

>  <Formula> (2,672)
C36H60N2O8S

>  <MolWeight> (2,672)
680.9352

>  <Cat> (2,672)
S9470

>  <Name> (2,672)
Penbutolol Sulfate

>  <Synonyms> (2,672)
N/A

>  <Target> (2,672)
N/A

>  <Form> (2,672)
Sulfate

>  <CAS> (2,672)
38363-32-5

>  <URL> (2,672)
N/A

$$$$

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>  <Mol_ID> (2,673)
2674

>  <Formula> (2,673)
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>  <MolWeight> (2,673)
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>  <Cat> (2,673)
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>  <Synonyms> (2,673)
N/A

>  <Target> (2,673)
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>  <Form> (2,673)
Free Base

>  <CAS> (2,673)
98243-57-3

>  <URL> (2,673)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/12251915152D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 12  1  1  0  0  0  0
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 19  5  1  0  0  0  0
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 14  7  1  0  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
 24 16  2  0  0  0  0
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 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,674)
2675

>  <Formula> (2,674)
C30H46O3

>  <MolWeight> (2,674)
454.68444

>  <Cat> (2,674)
S9505

>  <Name> (2,674)
Oleanonic Acid

>  <Synonyms> (2,674)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,674)
Others

>  <Form> (2,674)
Free Base

>  <CAS> (2,674)
17990-42-0

>  <URL> (2,674)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/12251915152D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
2676

>  <Formula> (2,675)
C22H27NO2

>  <MolWeight> (2,675)
337.45528

>  <Cat> (2,675)
S9506

>  <Name> (2,675)
Danazol

>  <Synonyms> (2,675)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (2,675)
Estrogen/progestogen

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
17230-88-5

>  <URL> (2,675)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/12251915152D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 13  1  0  0  0  0
  6 10  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
 19 20  1  0  0  0  0
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 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> (2,676)
2677

>  <Formula> (2,676)
C15H25ClN2O4S

>  <MolWeight> (2,676)
364.888

>  <Cat> (2,676)
S9509

>  <Name> (2,676)
Tiapride Hydrochloride 

>  <Synonyms> (2,676)
N/A

>  <Target> (2,676)
Dopamine Receptor

>  <Form> (2,676)
hydrochloride

>  <CAS> (2,676)
51012-33-0

>  <URL> (2,676)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/12251915152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10 13  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
2678

>  <Formula> (2,677)
C19H22ClN

>  <MolWeight> (2,677)
299.83768

>  <Cat> (2,677)
S9510

>  <Name> (2,677)
Protriptyline hydrochloride

>  <Synonyms> (2,677)
N/A

>  <Target> (2,677)
5-HT Receptor

>  <Form> (2,677)
hydrochloride

>  <CAS> (2,677)
1225-55-4

>  <URL> (2,677)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/12251915152D

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,678)
2679

>  <Formula> (2,678)
C44H64O24

>  <MolWeight> (2,678)
976.96456

>  <Cat> (2,678)
S9511

>  <Name> (2,678)
Crocin I

>  <Synonyms> (2,678)
N/A

>  <Target> (2,678)
Others

>  <Form> (2,678)
Free Base

>  <CAS> (2,678)
94238-00-3

>  <URL> (2,678)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/12251915152D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,679)
2680

>  <Formula> (2,679)
C17H24BrNO4

>  <MolWeight> (2,679)
386.28076

>  <Cat> (2,679)
S9560

>  <Name> (2,679)
Anisodamine Hydrobromide

>  <Synonyms> (2,679)
6-Hydroxyhyoscyamine 

>  <Target> (2,679)
Immunology & Inflamm

>  <Form> (2,679)
Hydrobromide

>  <CAS> (2,679)
55449-49-5

>  <URL> (2,679)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/12251915152D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,680)
2681

>  <Formula> (2,680)
C24H37ClN2O2

>  <MolWeight> (2,680)
421.01578

>  <Cat> (2,680)
S9566

>  <Name> (2,680)
Bepridil hydrochloride

>  <Synonyms> (2,680)
N/A

>  <Target> (2,680)
Calcium Channel

>  <Form> (2,680)
hydrochloride

>  <CAS> (2,680)
74764-40-2

>  <URL> (2,680)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/12251915152D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,681)
2682

>  <Formula> (2,681)
C36H49N5O8S

>  <MolWeight> (2,681)
711.86796

>  <Cat> (2,681)
S9567

>  <Name> (2,681)
Indinavir Sulfate

>  <Synonyms> (2,681)
Crixivan, L-735524, MK-639

>  <Target> (2,681)
HIV Protease

>  <Form> (2,681)
Sulfate

>  <CAS> (2,681)
157810-81-6

>  <URL> (2,681)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/12251915152D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,682)
2683

>  <Formula> (2,682)
C8H13NO

>  <MolWeight> (2,682)
139.19492

>  <Cat> (2,682)
S5687

>  <Name> (2,682)
Tropinone

>  <Synonyms> (2,682)
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl

>  <Target> (2,682)
Others

>  <Form> (2,682)
free base

>  <CAS> (2,682)
532-24-1

>  <URL> (2,682)
http://selleckchem.com/products/sodium-nitrite.html

$$$$

csChFnd80/12251915152D

  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
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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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  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> (2,683)
2684

>  <Formula> (2,683)
C7H6O2

>  <MolWeight> (2,683)
122.12134

>  <Cat> (2,683)
S5688

>  <Name> (2,683)
Tropolone

>  <Synonyms> (2,683)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (2,683)
Others

>  <Form> (2,683)
free base

>  <CAS> (2,683)
533-75-5

>  <URL> (2,683)
http://selleckchem.com/products/.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,684)
2685

>  <Formula> (2,684)
C46H68N4O19S

>  <MolWeight> (2,684)
1013.11252

>  <Cat> (2,684)
S6172

>  <Name> (2,684)
Brucine sulfate heptahydrate

>  <Synonyms> (2,684)
N/A

>  <Target> (2,684)
Others

>  <Form> (2,684)
heptahydrate

>  <CAS> (2,684)
60583-39-3

>  <URL> (2,684)
http://www.selleck.cn/products/brucine-sulfate-heptahydrate.html

$$$$

csChFnd80/12251915152D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    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> (2,685)
2686

>  <Formula> (2,685)
C9H7NO2

>  <MolWeight> (2,685)
161.15738

>  <Cat> (2,685)
S6228

>  <Name> (2,685)
Indole-2-carboxylic acid

>  <Synonyms> (2,685)
N/A

>  <Target> (2,685)
Others

>  <Form> (2,685)
free base

>  <CAS> (2,685)
1477-50-5

>  <URL> (2,685)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/12251915152D

 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> (2,686)
2687

>  <Formula> (2,686)
C14H11Cl2NO2

>  <MolWeight> (2,686)
296.14864

>  <Cat> (2,686)
S6073

>  <Name> (2,686)
Diclofenac acid

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
COX

>  <Form> (2,686)
free base

>  <CAS> (2,686)
15307-86-5

>  <URL> (2,686)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/12251915152D

 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> (2,687)
2688

>  <Formula> (2,687)
C7H9N5

>  <MolWeight> (2,687)
163.17986

>  <Cat> (2,687)
S6088

>  <Name> (2,687)
6-(Dimethylamino)purine

>  <Synonyms> (2,687)
N,N-Dimethyladenine

>  <Target> (2,687)
Serine/threonin kina

>  <Form> (2,687)
free base

>  <CAS> (2,687)
938-55-6

>  <URL> (2,687)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/12251915152D

 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> (2,688)
2689

>  <Formula> (2,688)
C5H7ClN2O2

>  <MolWeight> (2,688)
162.57428

>  <Cat> (2,688)
S6094

>  <Name> (2,688)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (2,688)
N/A

>  <Target> (2,688)
GABA Receptor

>  <Form> (2,688)
Hydrochloride

>  <CAS> (2,688)
3251-69-2

>  <URL> (2,688)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/12251915152D

  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> (2,689)
2690

>  <Formula> (2,689)
C4H4O5

>  <MolWeight> (2,689)
132.07156

>  <Cat> (2,689)
S6112

>  <Name> (2,689)
Oxalacetic acid

>  <Synonyms> (2,689)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (2,689)
Others

>  <Form> (2,689)
free base

>  <CAS> (2,689)
328-42-7

>  <URL> (2,689)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/12251915152D

  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> (2,690)
2691

>  <Formula> (2,690)
C5H8O2

>  <MolWeight> (2,690)
100.11582

>  <Cat> (2,690)
S6268

>  <Name> (2,690)
4-Pentenoic acid

>  <Synonyms> (2,690)
allylacetic acid, 3-vinylpropionic acid, 4-penten-1-oic acid

>  <Target> (2,690)
Others

>  <Form> (2,690)
free base

>  <CAS> (2,690)
591-80-0

>  <URL> (2,690)
http://www.selleck.cn/products/pentenoic-acid.html

$$$$

csChFnd80/12251915152D

 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> (2,691)
2692

>  <Formula> (2,691)
C8H20BrN

>  <MolWeight> (2,691)
210.1551

>  <Cat> (2,691)
S6284

>  <Name> (2,691)
Tetraethylammonium bromide

>  <Synonyms> (2,691)
TEAB, TEA bromide

>  <Target> (2,691)
Potassium Channel

>  <Form> (2,691)
bromide

>  <CAS> (2,691)
71-91-0

>  <URL> (2,691)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/12251915152D

 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> (2,692)
2693

>  <Formula> (2,692)
C6H8O6

>  <MolWeight> (2,692)
176.12412

>  <Cat> (2,692)
S6286

>  <Name> (2,692)
Tricarballylic acid

>  <Synonyms> (2,692)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxyl

>  <Target> (2,692)
Others

>  <Form> (2,692)
free base

>  <CAS> (2,692)
99-14-9

>  <URL> (2,692)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/12251915152D

 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
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>  <Synonyms> (2,693)
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>  <Target> (2,693)
c-Met

>  <Form> (2,693)
free base

>  <CAS> (2,693)
1116743-46-4

>  <URL> (2,693)
http://www.selleck.cn/products/sar125844.html

$$$$

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2695

>  <Formula> (2,694)
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dBET1

>  <Synonyms> (2,694)
N/A

>  <Target> (2,694)
Epigenetic Reader Do

>  <Form> (2,694)
free base

>  <CAS> (2,694)
1799711-21-9

>  <URL> (2,694)
http://www.selleck.cn/products/bet1.html

$$$$

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>  <Formula> (2,695)
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>  <MolWeight> (2,695)
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>  <Cat> (2,695)
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>  <Name> (2,695)
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>  <Synonyms> (2,695)
N/A

>  <Target> (2,695)
EGFR

>  <Form> (2,695)
free base

>  <CAS> (2,695)
1353644-70-8

>  <URL> (2,695)
http://www.selleck.cn/products/theliatinib-hmpl-309.html

$$$$

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    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> (2,704)
2705

>  <Formula> (2,704)
C27H24F3N5O2

>  <MolWeight> (2,704)
507.5069696

>  <Cat> (2,704)
S8810

>  <Name> (2,704)
SPHINX31

>  <Synonyms> (2,704)
N/A

>  <Target> (2,704)
Serine/threonin kina

>  <Form> (2,704)
free base

>  <CAS> (2,704)
1818389-84-2

>  <URL> (2,704)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/12251915152D

 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> (2,705)
2706

>  <Formula> (2,705)
C7H16N4O2

>  <MolWeight> (2,705)
188.22754

>  <Cat> (2,705)
S6109

>  <Name> (2,705)
H-HoArg-OH

>  <Synonyms> (2,705)
L-homoarginine

>  <Target> (2,705)
Hydroxylase

>  <Form> (2,705)
free base

>  <CAS> (2,705)
156-86-5

>  <URL> (2,705)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/12251915152D

 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> (2,706)
2707

>  <Formula> (2,706)
C5H7KO4

>  <MolWeight> (2,706)
170.20498

>  <Cat> (2,706)
S6222

>  <Name> (2,706)
Ethyl potassium malonate

>  <Synonyms> (2,706)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (2,706)
Others

>  <Form> (2,706)
free base

>  <CAS> (2,706)
6148-64-7

>  <URL> (2,706)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/12251915152D

 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> (2,707)
2708

>  <Formula> (2,707)
C21H19ClNO4+

>  <MolWeight> (2,707)
384.83286

>  <Cat> (2,707)
S1292

>  <Name> (2,707)
Chelerythrine Chloride

>  <Synonyms> (2,707)
N/A

>  <Target> (2,707)
PKC

>  <Form> (2,707)
Chloride

>  <CAS> (2,707)
3895-92-9

>  <URL> (2,707)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/12251915152D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   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
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    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
 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> (2,708)
2709

>  <Formula> (2,708)
C16H24N2O4

>  <MolWeight> (2,708)
308.37276

>  <Cat> (2,708)
S1591

>  <Name> (2,708)
Bestatin

>  <Synonyms> (2,708)
Ubenimex

>  <Target> (2,708)
Immunology & Inflamm

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
58970-76-6

>  <URL> (2,708)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/12251915152D

101103  0  0  0  0  0  0  0  0999 V2000
    4.8344   13.4762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0510   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    9.6883   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9629   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1754   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   13.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6002   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8127   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   14.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   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
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   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
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,709)
2710

>  <Formula> (2,709)
C66H101N17O16SZn

>  <MolWeight> (2,709)
1486.06744

>  <Cat> (2,709)
S1791

>  <Name> (2,709)
Bacitracin Zinc

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
Anti-infection

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
1405-89-6

>  <URL> (2,709)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/12251915152D

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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,710)
2711

>  <Formula> (2,710)
C22H26O4

>  <MolWeight> (2,710)
354.43944

>  <Cat> (2,710)
S2072

>  <Name> (2,710)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (2,710)
N/A

>  <Target> (2,710)
Others

>  <Form> (2,710)
Free Base

>  <CAS> (2,710)
112665-43-7

>  <URL> (2,710)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/12251915152D

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N/A

>  <Target> (2,711)
FGFR

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Free Base

>  <CAS> (2,711)
872511-34-7

>  <URL> (2,711)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

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2713

>  <Formula> (2,712)
C18H21F2N7O

>  <MolWeight> (2,712)
389.4024464

>  <Cat> (2,712)
S8804

>  <Name> (2,712)
PF-06700841

>  <Synonyms> (2,712)
PF-841

>  <Target> (2,712)
JAK

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
1883299-62-4

>  <URL> (2,712)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/12251915152D

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2714

>  <Formula> (2,713)
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>  <MolWeight> (2,713)
525.6446

>  <Cat> (2,713)
S8817

>  <Name> (2,713)
HS-10296

>  <Synonyms> (2,713)
N/A

>  <Target> (2,713)
EGFR

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
1899921-05-1

>  <URL> (2,713)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/12251915152D

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2715

>  <Formula> (2,714)
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>  <MolWeight> (2,714)
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>  <Cat> (2,714)
S8821

>  <Name> (2,714)
GSK3179106

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
c-RET

>  <Form> (2,714)
Free Base

>  <CAS> (2,714)
1627856-64-7

>  <URL> (2,714)
http://www.selleck.cn/products/gsk3179106.html

$$$$

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M  END
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2716

>  <Formula> (2,715)
C20H22F9N3O2

>  <MolWeight> (2,715)
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>  <Cat> (2,715)
S8823

>  <Name> (2,715)
ABX-1431

>  <Synonyms> (2,715)
N/A

>  <Target> (2,715)
Lipase

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
1446817-84-0

>  <URL> (2,715)
http://www.selleck.cn/products/abx-1431.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,716)
2717

>  <Formula> (2,716)
C15H19Br2ClN4

>  <MolWeight> (2,716)
450.59916

>  <Cat> (2,716)
S8840

>  <Name> (2,716)
SEL120(SEL120-34,SEL120-34A)

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
CDK

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
1609522-33-9

>  <URL> (2,716)
http://www.selleck.cn/products/sel120.html

$$$$

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>  <Mol_ID> (2,717)
2718

>  <Formula> (2,717)
C33H31Cl2N3O5

>  <MolWeight> (2,717)
620.52234

>  <Cat> (2,717)
S8846

>  <Name> (2,717)
compound 3i (666-15)

>  <Synonyms> (2,717)
N/A

>  <Target> (2,717)
Epigenetic Reader Do

>  <Form> (2,717)
Free Base

>  <CAS> (2,717)
1433286-70-4

>  <URL> (2,717)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/12251915152D

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>  <Mol_ID> (2,718)
2719

>  <Formula> (2,718)
C26H33NO2

>  <MolWeight> (2,718)
391.54572

>  <Cat> (2,718)
S2246

>  <Name> (2,718)
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>  <Synonyms> (2,718)
CB7630

>  <Target> (2,718)
P450 (e.g. CYP17)

>  <Form> (2,718)
Acetate

>  <CAS> (2,718)
154229-18-2

>  <URL> (2,718)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

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    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
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,719)
2720

>  <Formula> (2,719)
C19H17N3O

>  <MolWeight> (2,719)
303.35778

>  <Cat> (2,719)
S2382

>  <Name> (2,719)
Evodiamine

>  <Synonyms> (2,719)
Isoevodiamine

>  <Target> (2,719)
NF-¦ÊB

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
518-17-2

>  <URL> (2,719)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/12251915152D

 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> (2,720)
2721

>  <Formula> (2,720)
C15H8O6

>  <MolWeight> (2,720)
284.22042

>  <Cat> (2,720)
S2400

>  <Name> (2,720)
Rheic Acid

>  <Synonyms> (2,720)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,720)
Immunology & Inflamm

>  <Form> (2,720)
Free Base

>  <CAS> (2,720)
478-43-3

>  <URL> (2,720)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/12251915152D

 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
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    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
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    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
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    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
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    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
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    5.7061    8.6309    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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  2  7  1  0  0  0  0
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  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 21 25  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 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> (2,721)
2722

>  <Formula> (2,721)
C38H42N2O6

>  <MolWeight> (2,721)
622.74988

>  <Cat> (2,721)
S2403

>  <Name> (2,721)
Tetrandrine

>  <Synonyms> (2,721)
Fanchinine

>  <Target> (2,721)
Calcium Channel

>  <Form> (2,721)
Free Base

>  <CAS> (2,721)
518-34-3

>  <URL> (2,721)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/12251915152D

 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
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9212    3.9298    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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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  9 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
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  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,722)
2723

>  <Formula> (2,722)
C27H27N7O2S

>  <MolWeight> (2,722)
513.61398

>  <Cat> (2,722)
S2684

>  <Name> (2,722)
CX-5461

>  <Synonyms> (2,722)
N/A

>  <Target> (2,722)
DNA/RNA Synthesis

>  <Form> (2,722)
Free Base

>  <CAS> (2,722)
1138549-36-6

>  <URL> (2,722)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/12251915152D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    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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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,723)
2724

>  <Formula> (2,723)
C23H21N5O3

>  <MolWeight> (2,723)
415.44454

>  <Cat> (2,723)
S2780

>  <Name> (2,723)
I-BET151 (GSK1210151A)

>  <Synonyms> (2,723)
N/A

>  <Target> (2,723)
Epigenetic Reader Do

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
1300031-49-5

>  <URL> (2,723)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/12251915152D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 16 21  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 24  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> (2,724)
2725

>  <Formula> (2,724)
C24H29N3O2

>  <MolWeight> (2,724)
391.50596

>  <Cat> (2,724)
S2799

>  <Name> (2,724)
Daporinad (FK866, APO866)

>  <Synonyms> (2,724)
N/A

>  <Target> (2,724)
Transferase

>  <Form> (2,724)
Free Base

>  <CAS> (2,724)
658084-64-1

>  <URL> (2,724)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/12251915152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,725)
2726

>  <Formula> (2,725)
C13H8Cl2N2O4

>  <MolWeight> (2,725)
327.11962

>  <Cat> (2,725)
S3030

>  <Name> (2,725)
Niclosamide

>  <Synonyms> (2,725)
Niclocide

>  <Target> (2,725)
STAT

>  <Form> (2,725)
Free Base

>  <CAS> (2,725)
50-65-7

>  <URL> (2,725)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/12251915152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,726)
2727

>  <Formula> (2,726)
C17H20ClN3

>  <MolWeight> (2,726)
301.8138

>  <Cat> (2,726)
S4199

>  <Name> (2,726)
Antazoline HCl

>  <Synonyms> (2,726)
Phenazocine HCl

>  <Target> (2,726)
Histamine Receptor

>  <Form> (2,726)
HCl

>  <CAS> (2,726)
2508-72-7

>  <URL> (2,726)
http://www.selleck.cn/products/antazoline-hcl.html

$$$$

csChFnd80/12251915152D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
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 25 16  1  0  0  0  0
 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  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> (2,727)
2728

>  <Formula> (2,727)
C20H18F2N3NaO5

>  <MolWeight> (2,727)
441.3605964

>  <Cat> (2,727)
S4642

>  <Name> (2,727)
Dolutegravir Sodium

>  <Synonyms> (2,727)
GSK-1349572A

>  <Target> (2,727)
Integrase

>  <Form> (2,727)
Sodium

>  <CAS> (2,727)
1051375-19-9

>  <URL> (2,727)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/12251915152D

 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
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    0.6983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  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> (2,728)
2729

>  <Formula> (2,728)
C7H9ClN2

>  <MolWeight> (2,728)
156.61276

>  <Cat> (2,728)
S4956

>  <Name> (2,728)
Benzamidine HCl

>  <Synonyms> (2,728)
N/A

>  <Target> (2,728)
Serine/threonin kina

>  <Form> (2,728)
HCl

>  <CAS> (2,728)
1670-14-0

>  <URL> (2,728)
http://www.selleck.cn/products/benzamidine-hcl.html

$$$$

csChFnd80/12251915152D

 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
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   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
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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  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
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 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> (2,729)
2730

>  <Formula> (2,729)
C28H34Cl2F2N2O

>  <MolWeight> (2,729)
523.4851664

>  <Cat> (2,729)
S5796

>  <Name> (2,729)
Vanoxerine dihydrochloride

>  <Synonyms> (2,729)
GBR-12909

>  <Target> (2,729)
Dopamine Receptor

>  <Form> (2,729)
dihydrochloride

>  <CAS> (2,729)
67469-78-7

>  <URL> (2,729)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/12251915152D

 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
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    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
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2764    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9764    9.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  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
 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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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,730)
2731

>  <Formula> (2,730)
C19H22ClN5O

>  <MolWeight> (2,730)
371.86388

>  <Cat> (2,730)
S5857

>  <Name> (2,730)
Trazodone

>  <Synonyms> (2,730)
AF-1161

>  <Target> (2,730)
5-HT Receptor

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
19794-93-5

>  <URL> (2,730)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/12251915152D

 22 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 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
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,731)
2732

>  <Formula> (2,731)
C13H22N2O6S

>  <MolWeight> (2,731)
334.38858

>  <Cat> (2,731)
S5886

>  <Name> (2,731)
Hodostin

>  <Synonyms> (2,731)
N/A

>  <Target> (2,731)
AChR

>  <Form> (2,731)
Free Base

>  <CAS> (2,731)
51-60-5

>  <URL> (2,731)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/12251915152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,732)
2733

>  <Formula> (2,732)
C16H20N4O2

>  <MolWeight> (2,732)
300.3556

>  <Cat> (2,732)
S5932

>  <Name> (2,732)
BIA 10-2474

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
FAAH

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
1233855-46-3

>  <URL> (2,732)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/12251915152D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  5 30  1  0  0  0  0
  6 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,733)
2734

>  <Formula> (2,733)
C24H28N2O5

>  <MolWeight> (2,733)
424.48952

>  <Cat> (2,733)
S5938

>  <Name> (2,733)
Benazepril

>  <Synonyms> (2,733)
N/A

>  <Target> (2,733)
Others

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
86541-75-5

>  <URL> (2,733)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/12251915152D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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  1  3  1  6  0  0  0
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  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
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 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
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 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
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 27 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,734)
2735

>  <Formula> (2,734)
C21H25ClN2O3

>  <MolWeight> (2,734)
388.8878

>  <Cat> (2,734)
S5940

>  <Name> (2,734)
Bepotastine

>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
Histamine Receptor

>  <Form> (2,734)
Free Base

>  <CAS> (2,734)
125602-71-3

>  <URL> (2,734)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/12251915152D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,735)
2736

>  <Formula> (2,735)
C7H7NO2

>  <MolWeight> (2,735)
137.13598

>  <Cat> (2,735)
S6404

>  <Name> (2,735)
Salicylamide

>  <Synonyms> (2,735)
o-hydroxybenzamide

>  <Target> (2,735)
Immunology & Inflamm

>  <Form> (2,735)
Free Base

>  <CAS> (2,735)
65-45-2

>  <URL> (2,735)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/12251915152D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,736)
2737

>  <Formula> (2,736)
C19H20ClN3

>  <MolWeight> (2,736)
325.8352

>  <Cat> (2,736)
S6410

>  <Name> (2,736)
Clemizole

>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
Histamine Receptor

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
442-52-4

>  <URL> (2,736)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/12251915152D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,737)
2738

>  <Formula> (2,737)
C9H14N4O3

>  <MolWeight> (2,737)
226.23246

>  <Cat> (2,737)
S6411

>  <Name> (2,737)
Nimorazole

>  <Synonyms> (2,737)
N/A

>  <Target> (2,737)
Anti-infection

>  <Form> (2,737)
Free Base

>  <CAS> (2,737)
6506-37-2

>  <URL> (2,737)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/12251915152D

 31 34  0  0  0  0  0  0  0  0999 V2000
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PI3K

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Free Base

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541550-19-0

>  <URL> (2,738)
http://www.selleck.cn/products/apilimod.html

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TTP488

>  <Target> (2,739)
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>  <Form> (2,739)
Free Base

>  <CAS> (2,739)
603148-36-3

>  <URL> (2,739)
http://www.selleck.cn/products/azeliragon.html

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csChFnd80/12251915152D

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>  <CAS> (2,740)
1094873-14-9

>  <URL> (2,740)
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344.4097

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N/A

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Free Base

>  <CAS> (2,741)
1025015-40-0

>  <URL> (2,741)
http://www.selleck.cn/products/gk921.html

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csChFnd80/12251915152D

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Free Base

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193620-69-8

>  <URL> (2,744)
http://www.selleck.cn/products/tas-301.html

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  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,746)
2747

>  <Formula> (2,746)
C20H22N2S

>  <MolWeight> (2,746)
322.46708

>  <Cat> (2,746)
S6435

>  <Name> (2,746)
Mequitazine

>  <Synonyms> (2,746)
LM-209

>  <Target> (2,746)
Histamine Receptor

>  <Form> (2,746)
Free Base

>  <CAS> (2,746)
29216-28-2

>  <URL> (2,746)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/12251915152D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1182    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9655    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3363    0.0000    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
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 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,747)
2748

>  <Formula> (2,747)
C18H22N2O2

>  <MolWeight> (2,747)
298.37948

>  <Cat> (2,747)
S6447

>  <Name> (2,747)
Carazolol

>  <Synonyms> (2,747)
N/A

>  <Target> (2,747)
Adrenergic Receptor

>  <Form> (2,747)
Free Base

>  <CAS> (2,747)
57775-29-8

>  <URL> (2,747)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/12251915152D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   11.7280    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279    7.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5242    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8192    8.7198    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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 33 34  1  0  0  0  0
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 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,748)
2749

>  <Formula> (2,748)
C23H32N6O6S2

>  <MolWeight> (2,748)
552.66678

>  <Cat> (2,748)
S6452

>  <Name> (2,748)
Delavirdine (mesylate)

>  <Synonyms> (2,748)
N/A

>  <Target> (2,748)
Reverse Transcriptas

>  <Form> (2,748)
mesylate

>  <CAS> (2,748)
147221-93-0

>  <URL> (2,748)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/12251915152D

 35 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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  1  2  2  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,749)
2750

>  <Formula> (2,749)
C24H30ClN3O7

>  <MolWeight> (2,749)
507.9639

>  <Cat> (2,749)
S6455

>  <Name> (2,749)
Clebopride (malate)

>  <Synonyms> (2,749)
N/A

>  <Target> (2,749)
Dopamine Receptor

>  <Form> (2,749)
malate

>  <CAS> (2,749)
57645-91-7

>  <URL> (2,749)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/12251915152D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,750)
2751

>  <Formula> (2,750)
C19H19FO4

>  <MolWeight> (2,750)
330.3501632

>  <Cat> (2,750)
S6457

>  <Name> (2,750)
Flurbiprofen Axetil

>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
COX

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
91503-79-6

>  <URL> (2,750)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,751)
2752

>  <Formula> (2,751)
C12H15N3O5S

>  <MolWeight> (2,751)
313.3296

>  <Cat> (2,751)
S6462

>  <Name> (2,751)
Amezinium (methylsulfate)

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
MAO

>  <Form> (2,751)
methylsulfate

>  <CAS> (2,751)
30578-37-1

>  <URL> (2,751)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,752)
2753

>  <Formula> (2,752)
C14H7Cl2NO3

>  <MolWeight> (2,752)
308.11628

>  <Cat> (2,752)
S6465

>  <Name> (2,752)
Tafamidis

>  <Synonyms> (2,752)
N/A

>  <Target> (2,752)
Others

>  <Form> (2,752)
Free Base

>  <CAS> (2,752)
594839-88-0

>  <URL> (2,752)
http://www.selleck.cn/products/tafamidis.html

$$$$

csChFnd80/12251915152D

 33 35  0  0  0  0  0  0  0  0999 V2000
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2754

>  <Formula> (2,753)
C24H34N2O5

>  <MolWeight> (2,753)
430.53716

>  <Cat> (2,753)
S6468

>  <Name> (2,753)
Trandolapril

>  <Synonyms> (2,753)
N/A

>  <Target> (2,753)
RAAS

>  <Form> (2,753)
Free Base

>  <CAS> (2,753)
87679-37-6

>  <URL> (2,753)
http://www.selleck.cn/products/trandolapril.html

$$$$

csChFnd80/12251915152D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,754)
2755

>  <Formula> (2,754)
C16H22N4O

>  <MolWeight> (2,754)
286.37208

>  <Cat> (2,754)
S6469

>  <Name> (2,754)
Thonzylamine

>  <Synonyms> (2,754)
Neohetramine

>  <Target> (2,754)
Histamine Receptor

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
91-85-0

>  <URL> (2,754)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/12251915152D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,755)
2756

>  <Formula> (2,755)
C20H24N2OS

>  <MolWeight> (2,755)
340.48236

>  <Cat> (2,755)
S6471

>  <Name> (2,755)
Lucanthone

>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
Autophagy

>  <Form> (2,755)
Free Base

>  <CAS> (2,755)
479-50-5

>  <URL> (2,755)
http://www.selleck.cn/products/lucanthone.html

$$$$

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 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,756)
2757

>  <Formula> (2,756)
C26H41Br2NO4

>  <MolWeight> (2,756)
591.41604

>  <Cat> (2,756)
S6473

>  <Name> (2,756)
Pinaverium bromide

>  <Synonyms> (2,756)
icosapentaenoic acid

>  <Target> (2,756)
Calcium Channel

>  <Form> (2,756)
bromide

>  <CAS> (2,756)
53251-94-8

>  <URL> (2,756)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,757)
2758

>  <Formula> (2,757)
C23H18N6O2

>  <MolWeight> (2,757)
410.42802

>  <Cat> (2,757)
S7137

>  <Name> (2,757)
GLPG0634 analogue

>  <Synonyms> (2,757)
N/A

>  <Target> (2,757)
JAK

>  <Form> (2,757)
Free Base

>  <CAS> (2,757)
1206101-20-3

>  <URL> (2,757)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,758)
2759

>  <Formula> (2,758)
C31H39N7O2

>  <MolWeight> (2,758)
541.68706

>  <Cat> (2,758)
S7164

>  <Name> (2,758)
GSK343

>  <Synonyms> (2,758)
N/A

>  <Target> (2,758)
Histone Methyltransf

>  <Form> (2,758)
Free Base

>  <CAS> (2,758)
1346704-33-3

>  <URL> (2,758)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,759)
2760

>  <Formula> (2,759)
C29H39ClN7O2P

>  <MolWeight> (2,759)
584.092421

>  <Cat> (2,759)
S8229

>  <Name> (2,759)
Brigatinib (AP26113)

>  <Synonyms> (2,759)
N/A

>  <Target> (2,759)
ALK

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
1197953-54-0

>  <URL> (2,759)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/12251915152D

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M  END
>  <Mol_ID> (2,760)
2761

>  <Formula> (2,760)
C19H18N4O3

>  <MolWeight> (2,760)
350.37122

>  <Cat> (2,760)
S8684

>  <Name> (2,760)
Selective JAK3 inhibitor 1

>  <Synonyms> (2,760)
N/A

>  <Target> (2,760)
JAK

>  <Form> (2,760)
Free Base

>  <CAS> (2,760)
1443235-95-7

>  <URL> (2,760)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/12251915152D

 32 36  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> (2,761)
2762

>  <Formula> (2,761)
C23H20FN7O

>  <MolWeight> (2,761)
429.4496032

>  <Cat> (2,761)
S8693

>  <Name> (2,761)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (2,761)
N/A

>  <Target> (2,761)
PI3K

>  <Form> (2,761)
Free Base

>  <CAS> (2,761)
2088525-31-7

>  <URL> (2,761)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/12251915152D

 50 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,762)
2763

>  <Formula> (2,762)
C37H41N9O3S

>  <MolWeight> (2,762)
691.84494

>  <Cat> (2,762)
S8701

>  <Name> (2,762)
MK-8353 (SCH900353)

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
ERK

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
1184173-73-6

>  <URL> (2,762)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/12251915152D

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>  <Formula> (2,767)
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>  <Cat> (2,767)
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>  <Name> (2,767)
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>  <Synonyms> (2,767)
N/A

>  <Target> (2,767)
Trk receptor

>  <Form> (2,767)
Free Base

>  <CAS> (2,767)
2095616-82-1

>  <URL> (2,767)
http://www.selleck.cn/products/ch7057288.html

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>  <Formula> (2,768)
C27H29N5O3

>  <MolWeight> (2,768)
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>  <Cat> (2,768)
S8791

>  <Name> (2,768)
Zanubrutinib (BGB-3111)

>  <Synonyms> (2,768)
N/A

>  <Target> (2,768)
BTK

>  <Form> (2,768)
Free Base

>  <CAS> (2,768)
1691249-45-2

>  <URL> (2,768)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

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C25H37N5O2S

>  <MolWeight> (2,769)
471.65858

>  <Cat> (2,769)
S8792

>  <Name> (2,769)
UAMC-3203

>  <Synonyms> (2,769)
N/A

>  <Target> (2,769)
Ferroptosis

>  <Form> (2,769)
Free Base

>  <CAS> (2,769)
2271358-64-4

>  <URL> (2,769)
http://www.selleck.cn/products/uamc-3203.html

$$$$

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>  <Formula> (2,770)
C22H16F4N4OS

>  <MolWeight> (2,770)
460.4472528

>  <Cat> (2,770)
S8793

>  <Name> (2,770)
ULK-101

>  <Synonyms> (2,770)
N/A

>  <Target> (2,770)
Autophagy

>  <Form> (2,770)
Free Base

>  <CAS> (2,770)
no cas

>  <URL> (2,770)
http://www.selleck.cn/products/ulk-101.html

$$$$
